Molecule SMILES: CCC1CC2(OC12)C=O
Rotational constants A, B, C (GHz): 4.17131, 0.92967, 0.82836
Dipole moment mu (Debye): 2.8042
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1416.6956
Zero-point vibrational energy (Hartree): 0.157245
Internal energy at 0 K (Hartree): -423.004383
Internal energy at 298.15 K (Hartree): -422.995421
Enthalpy at 298.15 K (Hartree): -422.994477
Free energy at 298.15 K (Hartree): -423.038384
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1848.0711083191
Atomization energy at 298.15 K (kcal/mol): -1859.3342673601
Atomization enthalpy at 298.15 K (kcal/mol): -1870.0031753781
Atomization free energy at 298.15 K (kcal/mol): -1719.8961199791