Molecule SMILES: CN1C(C)=CC(O)C1=O
Rotational constants A, B, C (GHz): 2.41825, 1.58477, 1.01092
Dipole moment mu (Debye): 3.559
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1172.1643
Zero-point vibrational energy (Hartree): 0.146547
Internal energy at 0 K (Hartree): -439.130623
Internal energy at 298.15 K (Hartree): -439.121294
Enthalpy at 298.15 K (Hartree): -439.120349
Free energy at 298.15 K (Hartree): -439.164652
Heat capacity at 298.15 K (cal/mol K): 33.824
Atomization energy at 0 K (kcal/mol): -1778.6836731351
Atomization energy at 298.15 K (kcal/mol): -1788.82735612
Atomization enthalpy at 298.15 K (kcal/mol): -1798.902640624
Atomization free energy at 298.15 K (kcal/mol): -1656.903629014