Molecule SMILES: CCC12OC1C1CC21C
Rotational constants A, B, C (GHz): 2.4572, 1.56876, 1.18952
Dipole moment mu (Debye): 1.8927
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1143.8912
Zero-point vibrational energy (Hartree): 0.180627
Internal energy at 0 K (Hartree): -387.026959
Internal energy at 298.15 K (Hartree): -387.017935
Enthalpy at 298.15 K (Hartree): -387.016991
Free energy at 298.15 K (Hartree): -387.060405
Heat capacity at 298.15 K (cal/mol K): 34.976
Atomization energy at 0 K (kcal/mol): -1998.570984352
Atomization energy at 298.15 K (kcal/mol): -2011.5729708321
Atomization enthalpy at 298.15 K (kcal/mol): -2023.42787086
Atomization free energy at 298.15 K (kcal/mol): -1856.932790417