Molecule SMILES: c1c[nH]nc1O
Rotational constants A, B, C (GHz): 9.29881, 3.73993, 2.6672
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 43.57
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 451.1913
Zero-point vibrational energy (Hartree): 0.075725
Internal energy at 0 K (Hartree): -301.369263
Internal energy at 298.15 K (Hartree): -301.364445
Enthalpy at 298.15 K (Hartree): -301.363501
Free energy at 298.15 K (Hartree): -301.397117
Heat capacity at 298.15 K (cal/mol K): 17.982
Atomization energy at 0 K (kcal/mol): -1001.224494986
Atomization energy at 298.15 K (kcal/mol): -1007.088566591
Atomization enthalpy at 298.15 K (kcal/mol): -1012.422393091
Atomization free energy at 298.15 K (kcal/mol): -936.326259188