Molecule SMILES: CC1C(=O)N2CCC12C
Rotational constants A, B, C (GHz): 2.16164, 1.72933, 1.32391
Dipole moment mu (Debye): 3.6931
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1078.8154
Zero-point vibrational energy (Hartree): 0.170478
Internal energy at 0 K (Hartree): -403.152449
Internal energy at 298.15 K (Hartree): -403.143623
Enthalpy at 298.15 K (Hartree): -403.142679
Free energy at 298.15 K (Hartree): -403.185629
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1928.712917418
Atomization energy at 298.15 K (kcal/mol): -1940.949970427
Atomization enthalpy at 298.15 K (kcal/mol): -1952.21187445
Atomization free energy at 298.15 K (kcal/mol): -1793.285180056