Molecule SMILES: CCC1C=CC(C)C1=O
Rotational constants A, B, C (GHz): 2.8523, 1.16097, 0.92641
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1354.4923
Zero-point vibrational energy (Hartree): 0.181599
Internal energy at 0 K (Hartree): -387.132763
Internal energy at 298.15 K (Hartree): -387.123255
Enthalpy at 298.15 K (Hartree): -387.122311
Free energy at 298.15 K (Hartree): -387.167654
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -2064.9639465881
Atomization energy at 298.15 K (kcal/mol): -2077.6622187121
Atomization enthalpy at 298.15 K (kcal/mol): -2089.51711874
Atomization free energy at 298.15 K (kcal/mol): -1924.2325031581