Molecule SMILES: OC1CN2CC3CCC123
Rotational constants A, B, C (GHz): 2.6478, 1.64756, 1.34717
Dipole moment mu (Debye): 1.3338
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1037.6412
Zero-point vibrational energy (Hartree): 0.171957
Internal energy at 0 K (Hartree): -403.080883
Internal energy at 298.15 K (Hartree): -403.072989
Enthalpy at 298.15 K (Hartree): -403.072045
Free energy at 298.15 K (Hartree): -403.113334
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1883.804608324
Atomization energy at 298.15 K (kcal/mol): -1896.626499721
Atomization enthalpy at 298.15 K (kcal/mol): -1907.888403744
Atomization free energy at 298.15 K (kcal/mol): -1747.919416901