Molecule SMILES: CN1C=C(C)C(O)C1=O
Rotational constants A, B, C (GHz): 2.47206, 1.51966, 0.98911
Dipole moment mu (Debye): 3.0271
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1198.6256
Zero-point vibrational energy (Hartree): 0.146471
Internal energy at 0 K (Hartree): -439.129322
Internal energy at 298.15 K (Hartree): -439.119874
Enthalpy at 298.15 K (Hartree): -439.11893
Free energy at 298.15 K (Hartree): -439.163499
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1777.867283926
Atomization energy at 298.15 K (kcal/mol): -1787.93629334
Atomization enthalpy at 298.15 K (kcal/mol): -1798.012205353
Atomization free energy at 298.15 K (kcal/mol): -1656.180111137