Molecule SMILES: OC12C3CC1(C3)NC2=O
Rotational constants A, B, C (GHz): 3.0084, 1.7232, 1.44687
Dipole moment mu (Debye): 2.9209
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 921.8647
Zero-point vibrational energy (Hartree): 0.124235
Internal energy at 0 K (Hartree): -437.777861
Internal energy at 298.15 K (Hartree): -437.770646
Enthalpy at 298.15 K (Hartree): -437.769702
Free energy at 298.15 K (Hartree): -437.809126
Heat capacity at 298.15 K (cal/mol K): 29.147
Atomization energy at 0 K (kcal/mol): -1557.664963191
Atomization energy at 298.15 K (kcal/mol): -1567.3580947141
Atomization enthalpy at 298.15 K (kcal/mol): -1576.248014717
Atomization free energy at 298.15 K (kcal/mol): -1447.5214459661