Molecule SMILES: CCC1C2C(C)C1C2=O
Rotational constants A, B, C (GHz): 2.25167, 1.32587, 0.95816
Dipole moment mu (Debye): 3.3016
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1310.1305
Zero-point vibrational energy (Hartree): 0.181696
Internal energy at 0 K (Hartree): -387.051552
Internal energy at 298.15 K (Hartree): -387.04221
Enthalpy at 298.15 K (Hartree): -387.041266
Free energy at 298.15 K (Hartree): -387.08638
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -2014.0033131891
Atomization energy at 298.15 K (kcal/mol): -2026.8057518071
Atomization enthalpy at 298.15 K (kcal/mol): -2038.660651835
Atomization free energy at 298.15 K (kcal/mol): -1873.2323366921