Molecule SMILES: CC1CC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.75646, 1.87798, 1.42547
Dipole moment mu (Debye): 2.5212
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 889.3832
Zero-point vibrational energy (Hartree): 0.142965
Internal energy at 0 K (Hartree): -363.867959
Internal energy at 298.15 K (Hartree): -363.860858
Enthalpy at 298.15 K (Hartree): -363.859913
Free energy at 298.15 K (Hartree): -363.899074
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1654.38355287
Atomization energy at 298.15 K (kcal/mol): -1665.0367731631
Atomization enthalpy at 298.15 K (kcal/mol): -1674.519689171
Atomization free energy at 298.15 K (kcal/mol): -1540.1580896