Molecule SMILES: C1C2N1C1C3C4OC23C14
Rotational constants A, B, C (GHz): 4.05048, 1.9001, 1.66959
Dipole moment mu (Debye): 1.2885
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 815.9762
Zero-point vibrational energy (Hartree): 0.126016
Internal energy at 0 K (Hartree): -400.584256
Internal energy at 298.15 K (Hartree): -400.578669
Enthalpy at 298.15 K (Hartree): -400.577725
Free energy at 298.15 K (Hartree): -400.613771
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1572.851936009
Atomization energy at 298.15 K (kcal/mol): -1583.5672796931
Atomization enthalpy at 298.15 K (kcal/mol): -1592.457199696
Atomization free energy at 298.15 K (kcal/mol): -1461.866301706