Molecule SMILES: O=C1CCC(N1)C1CC1
Rotational constants A, B, C (GHz): 3.62419, 1.02898, 0.88267
Dipole moment mu (Debye): 3.9401
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1348.6551
Zero-point vibrational energy (Hartree): 0.172946
Internal energy at 0 K (Hartree): -403.188555
Internal energy at 298.15 K (Hartree): -403.180145
Enthalpy at 298.15 K (Hartree): -403.179201
Free energy at 298.15 K (Hartree): -403.222237
Heat capacity at 298.15 K (cal/mol K): 32.083
Atomization energy at 0 K (kcal/mol): -1951.3697573721
Atomization energy at 298.15 K (kcal/mol): -1963.8678541251
Atomization enthalpy at 298.15 K (kcal/mol): -1975.129758148
Atomization free energy at 298.15 K (kcal/mol): -1816.257029528