Molecule SMILES: CC1(O)C2C3CC1CC23
Rotational constants A, B, C (GHz): 2.65299, 1.82159, 1.61002
Dipole moment mu (Debye): 1.2659
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 960.6724
Zero-point vibrational energy (Hartree): 0.184908
Internal energy at 0 K (Hartree): -387.106231
Internal energy at 298.15 K (Hartree): -387.098717
Enthalpy at 298.15 K (Hartree): -387.097773
Free energy at 298.15 K (Hartree): -387.137391
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -2048.3148778
Atomization energy at 298.15 K (kcal/mol): -2062.2644028701
Atomization enthalpy at 298.15 K (kcal/mol): -2074.119302898
Atomization free energy at 298.15 K (kcal/mol): -1905.242198291