Molecule SMILES: COC(C)C1CCC1O
Rotational constants A, B, C (GHz): 2.21318, 1.33711, 1.07309
Dipole moment mu (Debye): 2.34
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1275.291
Zero-point vibrational energy (Hartree): 0.204762
Internal energy at 0 K (Hartree): -425.408899
Internal energy at 298.15 K (Hartree): -425.398824
Enthalpy at 298.15 K (Hartree): -425.39788
Free energy at 298.15 K (Hartree): -425.443861
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2101.2232991351
Atomization energy at 298.15 K (kcal/mol): -2115.3422516351
Atomization enthalpy at 298.15 K (kcal/mol): -2128.383143673
Atomization free energy at 298.15 K (kcal/mol): -1946.9094234001