Molecule SMILES: CC1(O)C2CCC12
Rotational constants A, B, C (GHz): 4.69817, 2.3276, 2.09372
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 705.5747
Zero-point vibrational energy (Hartree): 0.148147
Internal energy at 0 K (Hartree): -309.68514
Internal energy at 298.15 K (Hartree): -309.678225
Enthalpy at 298.15 K (Hartree): -309.677281
Free energy at 298.15 K (Hartree): -309.715279
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1592.115207291
Atomization energy at 298.15 K (kcal/mol): -1602.885144258
Atomization enthalpy at 298.15 K (kcal/mol): -1612.369315284
Atomization free energy at 298.15 K (kcal/mol): -1480.027039675