Molecule SMILES: CC1=C(C)C(CC1)C=O
Rotational constants A, B, C (GHz): 2.43649, 1.30078, 0.96681
Dipole moment mu (Debye): 2.9314
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1292.0754
Zero-point vibrational energy (Hartree): 0.180923
Internal energy at 0 K (Hartree): -387.131645
Internal energy at 298.15 K (Hartree): -387.121781
Enthalpy at 298.15 K (Hartree): -387.120837
Free energy at 298.15 K (Hartree): -387.166856
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -2064.2623915261
Atomization energy at 298.15 K (kcal/mol): -2076.7372704461
Atomization enthalpy at 298.15 K (kcal/mol): -2088.592170474
Atomization free energy at 298.15 K (kcal/mol): -1923.7317509761