Molecule SMILES: CC1C2OC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.05646, 1.97867, 1.83296
Dipole moment mu (Debye): 0.5649
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 849.0502
Zero-point vibrational energy (Hartree): 0.149859
Internal energy at 0 K (Hartree): -401.878392
Internal energy at 298.15 K (Hartree): -401.871907
Enthalpy at 298.15 K (Hartree): -401.870963
Free energy at 298.15 K (Hartree): -401.908958
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1757.0823033191
Atomization energy at 298.15 K (kcal/mol): -1769.0112494091
Atomization enthalpy at 298.15 K (kcal/mol): -1779.087161422
Atomization free energy at 298.15 K (kcal/mol): -1633.385219203