Molecule SMILES: CC1CC1(NC=O)C=O
Rotational constants A, B, C (GHz): 1.95503, 1.4782, 1.02971
Dipole moment mu (Debye): 4.536
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1210.7891
Zero-point vibrational energy (Hartree): 0.145271
Internal energy at 0 K (Hartree): -439.111625
Internal energy at 298.15 K (Hartree): -439.102001
Enthalpy at 298.15 K (Hartree): -439.101056
Free energy at 298.15 K (Hartree): -439.146832
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1766.762257153
Atomization energy at 298.15 K (kcal/mol): -1776.720824983
Atomization enthalpy at 298.15 K (kcal/mol): -1786.7961094871
Atomization free energy at 298.15 K (kcal/mol): -1645.7214186341