Molecule SMILES: CC1=C(N)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.36853, 1.53184, 0.96633
Dipole moment mu (Debye): 5.5165
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1197.4361
Zero-point vibrational energy (Hartree): 0.147336
Internal energy at 0 K (Hartree): -439.140129
Internal energy at 298.15 K (Hartree): -439.130806
Enthalpy at 298.15 K (Hartree): -439.129862
Free energy at 298.15 K (Hartree): -439.174177
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1784.648773689
Atomization energy at 298.15 K (kcal/mol): -1794.7962217281
Atomization enthalpy at 298.15 K (kcal/mol): -1804.872133741
Atomization free energy at 298.15 K (kcal/mol): -1662.880652239