Molecule SMILES: CC1(OC1C1CC1)C=O
Rotational constants A, B, C (GHz): 3.48234, 0.89303, 0.89189
Dipole moment mu (Debye): 2.9179
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1408.8088
Zero-point vibrational energy (Hartree): 0.15636
Internal energy at 0 K (Hartree): -423.007399
Internal energy at 298.15 K (Hartree): -422.997926
Enthalpy at 298.15 K (Hartree): -422.996981
Free energy at 298.15 K (Hartree): -423.042552
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1849.9636754631
Atomization energy at 298.15 K (kcal/mol): -1860.906177405
Atomization enthalpy at 298.15 K (kcal/mol): -1871.574457914
Atomization free energy at 298.15 K (kcal/mol): -1722.5115774911