Molecule SMILES: CCC1C(C)C=CC1=O
Rotational constants A, B, C (GHz): 2.19676, 1.52822, 0.99322
Dipole moment mu (Debye): 3.4352
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1251.9712
Zero-point vibrational energy (Hartree): 0.182524
Internal energy at 0 K (Hartree): -387.135873
Internal energy at 298.15 K (Hartree): -387.12665
Enthalpy at 298.15 K (Hartree): -387.125706
Free energy at 298.15 K (Hartree): -387.170073
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -2066.9154995781
Atomization energy at 298.15 K (kcal/mol): -2079.7926117671
Atomization enthalpy at 298.15 K (kcal/mol): -2091.647511795
Atomization free energy at 298.15 K (kcal/mol): -1925.7504474291