Molecule SMILES: O=CC1CCN1C1CC1
Rotational constants A, B, C (GHz): 2.80714, 1.21975, 0.99066
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1256.1199
Zero-point vibrational energy (Hartree): 0.170054
Internal energy at 0 K (Hartree): -403.110624
Internal energy at 298.15 K (Hartree): -403.101647
Enthalpy at 298.15 K (Hartree): -403.100703
Free energy at 298.15 K (Hartree): -403.145554
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1902.467353493
Atomization energy at 298.15 K (kcal/mol): -1914.6096526431
Atomization enthalpy at 298.15 K (kcal/mol): -1925.871556666
Atomization free energy at 298.15 K (kcal/mol): -1768.137756881