Molecule SMILES: CC1CC1C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.74937, 0.95693, 0.89689
Dipole moment mu (Debye): 2.6133
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1389.2114
Zero-point vibrational energy (Hartree): 0.171084
Internal energy at 0 K (Hartree): -403.135385
Internal energy at 298.15 K (Hartree): -403.126318
Enthalpy at 298.15 K (Hartree): -403.125374
Free energy at 298.15 K (Hartree): -403.169768
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -1918.0051038421
Atomization energy at 298.15 K (kcal/mol): -1930.0909271821
Atomization enthalpy at 298.15 K (kcal/mol): -1941.352831205
Atomization free energy at 298.15 K (kcal/mol): -1783.332259807