Molecule SMILES: OC1CC2CCC1CO2
Rotational constants A, B, C (GHz): 2.46091, 1.60823, 1.59155
Dipole moment mu (Debye): 1.3025
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 999.8684
Zero-point vibrational energy (Hartree): 0.18606
Internal energy at 0 K (Hartree): -424.243984
Internal energy at 298.15 K (Hartree): -424.236186
Enthalpy at 298.15 K (Hartree): -424.235242
Free energy at 298.15 K (Hartree): -424.276624
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1998.0802723141
Atomization energy at 298.15 K (kcal/mol): -2011.850957319
Atomization enthalpy at 298.15 K (kcal/mol): -2023.705857347
Atomization free energy at 298.15 K (kcal/mol): -1855.6802824531