Molecule SMILES: CCC1CCC=C1C=O
Rotational constants A, B, C (GHz): 1.77476, 1.61214, 0.88575
Dipole moment mu (Debye): 3.2599
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1343.1454
Zero-point vibrational energy (Hartree): 0.182494
Internal energy at 0 K (Hartree): -387.128962
Internal energy at 298.15 K (Hartree): -387.119715
Enthalpy at 298.15 K (Hartree): -387.11877
Free energy at 298.15 K (Hartree): -387.163328
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -2062.5787848791
Atomization energy at 298.15 K (kcal/mol): -2075.4408368521
Atomization enthalpy at 298.15 K (kcal/mol): -2087.295109371
Atomization free energy at 298.15 K (kcal/mol): -1921.5178992241