Molecule SMILES: CC1C(C)N1C(=O)C=O
Rotational constants A, B, C (GHz): 2.27951, 1.50771, 1.05698
Dipole moment mu (Debye): 2.753
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1167.2066
Zero-point vibrational energy (Hartree): 0.144807
Internal energy at 0 K (Hartree): -439.094657
Internal energy at 298.15 K (Hartree): -439.084968
Enthalpy at 298.15 K (Hartree): -439.084024
Free energy at 298.15 K (Hartree): -439.129353
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1756.114684441
Atomization energy at 298.15 K (kcal/mol): -1766.0324641861
Atomization enthalpy at 298.15 K (kcal/mol): -1776.108376199
Atomization free energy at 298.15 K (kcal/mol): -1634.753188823