Molecule SMILES: OC1=CC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.20883, 1.70853, 1.2575
Dipole moment mu (Debye): 1.0734
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 976.5529
Zero-point vibrational energy (Hartree): 0.126072
Internal energy at 0 K (Hartree): -400.710413
Internal energy at 298.15 K (Hartree): -400.703484
Enthalpy at 298.15 K (Hartree): -400.70254
Free energy at 298.15 K (Hartree): -400.741495
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1652.0165889221
Atomization energy at 298.15 K (kcal/mol): -1661.889815528
Atomization enthalpy at 298.15 K (kcal/mol): -1670.779735531
Atomization free energy at 298.15 K (kcal/mol): -1542.0142612221