Molecule SMILES: CCCC1(CC1C)C=O
Rotational constants A, B, C (GHz): 1.94116, 1.15838, 0.86032
Dipole moment mu (Debye): 3.0017
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1489.6033
Zero-point vibrational energy (Hartree): 0.203501
Internal energy at 0 K (Hartree): -388.305614
Internal energy at 298.15 K (Hartree): -388.295033
Enthalpy at 298.15 K (Hartree): -388.294089
Free energy at 298.15 K (Hartree): -388.341461
Heat capacity at 298.15 K (cal/mol K): 38.532
Atomization energy at 0 K (kcal/mol): -2173.0868848331
Atomization energy at 298.15 K (kcal/mol): -2186.8889452881
Atomization enthalpy at 298.15 K (kcal/mol): -2199.929837326
Atomization free energy at 298.15 K (kcal/mol): -2019.5843782351