Molecule SMILES: CCC12OC3CC1C23O
Rotational constants A, B, C (GHz): 2.61184, 1.48047, 1.22032
Dipole moment mu (Debye): 2.3481
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1110.541
Zero-point vibrational energy (Hartree): 0.158248
Internal energy at 0 K (Hartree): -422.958654
Internal energy at 298.15 K (Hartree): -422.95022
Enthalpy at 298.15 K (Hartree): -422.949275
Free energy at 298.15 K (Hartree): -422.991696
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1819.3757492581
Atomization energy at 298.15 K (kcal/mol): -1830.970233051
Atomization enthalpy at 298.15 K (kcal/mol): -1841.63851356
Atomization free energy at 298.15 K (kcal/mol): -1690.598979787