Molecule SMILES: CC1(NC1C1CO1)C=O
Rotational constants A, B, C (GHz): 3.42233, 0.90436, 0.89668
Dipole moment mu (Debye): 0.8964
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1366.2315
Zero-point vibrational energy (Hartree): 0.145333
Internal energy at 0 K (Hartree): -439.046203
Internal energy at 298.15 K (Hartree): -439.037027
Enthalpy at 298.15 K (Hartree): -439.036083
Free energy at 298.15 K (Hartree): -439.080897
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1725.709363355
Atomization energy at 298.15 K (kcal/mol): -1735.9490552171
Atomization enthalpy at 298.15 K (kcal/mol): -1746.02496723
Atomization free energy at 298.15 K (kcal/mol): -1604.346612719