Molecule SMILES: O=C1CC2CC3CCC123
Rotational constants A, B, C (GHz): 2.69735, 1.70252, 1.25139
Dipole moment mu (Debye): 3.0216
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1040.2251
Zero-point vibrational energy (Hartree): 0.160184
Internal energy at 0 K (Hartree): -385.87004
Internal energy at 298.15 K (Hartree): -385.86253
Enthalpy at 298.15 K (Hartree): -385.861586
Free energy at 298.15 K (Hartree): -385.902141
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1900.4455194951
Atomization energy at 298.15 K (kcal/mol): -1912.620449113
Atomization enthalpy at 298.15 K (kcal/mol): -1923.289357131
Atomization free energy at 298.15 K (kcal/mol): -1771.334287727