Molecule SMILES: CC1=C(CC(=O)N1)CO
Rotational constants A, B, C (GHz): 3.2105, 1.12328, 0.84687
Dipole moment mu (Debye): 3.8993
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1319.0927
Zero-point vibrational energy (Hartree): 0.146511
Internal energy at 0 K (Hartree): -439.134515
Internal energy at 298.15 K (Hartree): -439.125012
Enthalpy at 298.15 K (Hartree): -439.124068
Free energy at 298.15 K (Hartree): -439.169661
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1781.1259381631
Atomization energy at 298.15 K (kcal/mol): -1791.1604345821
Atomization enthalpy at 298.15 K (kcal/mol): -1801.2363465951
Atomization free energy at 298.15 K (kcal/mol): -1660.0468215951