Molecule SMILES: OC1CCC2CN3C2C13
Rotational constants A, B, C (GHz): 2.56774, 1.79106, 1.3646
Dipole moment mu (Debye): 3.149
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1005.4161
Zero-point vibrational energy (Hartree): 0.174198
Internal energy at 0 K (Hartree): -403.106377
Internal energy at 298.15 K (Hartree): -403.099024
Enthalpy at 298.15 K (Hartree): -403.09808
Free energy at 298.15 K (Hartree): -403.137914
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1899.8023227701
Atomization energy at 298.15 K (kcal/mol): -1912.963696536
Atomization enthalpy at 298.15 K (kcal/mol): -1924.225600559
Atomization free energy at 298.15 K (kcal/mol): -1763.3435881211