Molecule SMILES: CC1=C(N)C(O)CC1=O
Rotational constants A, B, C (GHz): 2.29862, 1.54713, 0.97179
Dipole moment mu (Debye): 4.4268
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1193.1346
Zero-point vibrational energy (Hartree): 0.147386
Internal energy at 0 K (Hartree): -439.139322
Internal energy at 298.15 K (Hartree): -439.130012
Enthalpy at 298.15 K (Hartree): -439.129068
Free energy at 298.15 K (Hartree): -439.173618
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1784.142373926
Atomization energy at 298.15 K (kcal/mol): -1794.2979795821
Atomization enthalpy at 298.15 K (kcal/mol): -1804.373891595
Atomization free energy at 298.15 K (kcal/mol): -1662.529874708