Molecule SMILES: CC1CC(=O)C2C1N2C
Rotational constants A, B, C (GHz): 2.0254, 1.72795, 1.21126
Dipole moment mu (Debye): 3.0501
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1122.9239
Zero-point vibrational energy (Hartree): 0.170769
Internal energy at 0 K (Hartree): -403.150135
Internal energy at 298.15 K (Hartree): -403.14142
Enthalpy at 298.15 K (Hartree): -403.140476
Free energy at 298.15 K (Hartree): -403.183503
Heat capacity at 298.15 K (cal/mol K): 33.183
Atomization energy at 0 K (kcal/mol): -1927.260861592
Atomization energy at 298.15 K (kcal/mol): -1939.5675681
Atomization enthalpy at 298.15 K (kcal/mol): -1950.829472123
Atomization free energy at 298.15 K (kcal/mol): -1791.951095922