Molecule SMILES: c1coc(cc1=O)N
Rotational constants A, B, C (GHz): 4.04688, 1.87483, 1.28248
Dipole moment mu (Debye): 5.3859
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 871.4302
Zero-point vibrational energy (Hartree): 0.097246
Internal energy at 0 K (Hartree): -398.649944
Internal energy at 298.15 K (Hartree): -398.643321
Enthalpy at 298.15 K (Hartree): -398.642377
Free energy at 298.15 K (Hartree): -398.680553
Heat capacity at 298.15 K (cal/mol K): 25.451
Atomization energy at 0 K (kcal/mol): -1381.5865653
Atomization energy at 298.15 K (kcal/mol): -1388.98489641
Atomization enthalpy at 298.15 K (kcal/mol): -1396.096455907
Atomization free energy at 298.15 K (kcal/mol): -1293.529482348