Molecule SMILES: NC1=C(CC(O)C1)C=O
Rotational constants A, B, C (GHz): 2.33201, 1.27677, 0.84701
Dipole moment mu (Debye): 6.2946
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1313.9379
Zero-point vibrational energy (Hartree): 0.147325
Internal energy at 0 K (Hartree): -439.116798
Internal energy at 298.15 K (Hartree): -439.107683
Enthalpy at 298.15 K (Hartree): -439.106739
Free energy at 298.15 K (Hartree): -439.150597
Heat capacity at 298.15 K (cal/mol K): 34.006
Atomization energy at 0 K (kcal/mol): -1770.0083612101
Atomization energy at 298.15 K (kcal/mol): -1780.286331121
Atomization enthalpy at 298.15 K (kcal/mol): -1790.362243134
Atomization free energy at 298.15 K (kcal/mol): -1648.083990019