Molecule SMILES: OC1CN2CCC12
Rotational constants A, B, C (GHz): 4.65397, 2.66529, 2.15405
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 657.5896
Zero-point vibrational energy (Hartree): 0.138048
Internal energy at 0 K (Hartree): -325.720699
Internal energy at 298.15 K (Hartree): -325.714314
Enthalpy at 298.15 K (Hartree): -325.71337
Free energy at 298.15 K (Hartree): -325.751034
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1465.8246284781
Atomization energy at 298.15 K (kcal/mol): -1476.037964962
Atomization enthalpy at 298.15 K (kcal/mol): -1484.929139983
Atomization free energy at 298.15 K (kcal/mol): -1360.236826593