Molecule SMILES: CCC12OC1(C)CC2C
Rotational constants A, B, C (GHz): 2.01965, 1.56476, 1.09086
Dipole moment mu (Debye): 1.7426
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1257.505
Zero-point vibrational energy (Hartree): 0.203597
Internal energy at 0 K (Hartree): -388.278136
Internal energy at 298.15 K (Hartree): -388.268142
Enthalpy at 298.15 K (Hartree): -388.267198
Free energy at 298.15 K (Hartree): -388.312501
Heat capacity at 298.15 K (cal/mol K): 38.015
Atomization energy at 0 K (kcal/mol): -2155.8441925311
Atomization energy at 298.15 K (kcal/mol): -2170.014600769
Atomization enthalpy at 298.15 K (kcal/mol): -2183.055492807
Atomization free energy at 298.15 K (kcal/mol): -2001.411717595