Molecule SMILES: Cc1c(=O)ncoc1O
Rotational constants A, B, C (GHz): 2.39272, 1.89211, 1.06347
Dipole moment mu (Debye): 5.7339
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1038.6614
Zero-point vibrational energy (Hartree): 0.100655
Internal energy at 0 K (Hartree): -473.881708
Internal energy at 298.15 K (Hartree): -473.873652
Enthalpy at 298.15 K (Hartree): -473.872708
Free energy at 298.15 K (Hartree): -473.914706
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1486.4966574651
Atomization energy at 298.15 K (kcal/mol): -1493.884320922
Atomization enthalpy at 298.15 K (kcal/mol): -1501.588248915
Atomization free energy at 298.15 K (kcal/mol): -1390.5555514371