Molecule SMILES: CCC1(C)CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.1813, 1.04452, 1.01176
Dipole moment mu (Debye): 3.7141
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1310.6543
Zero-point vibrational energy (Hartree): 0.181765
Internal energy at 0 K (Hartree): -387.137018
Internal energy at 298.15 K (Hartree): -387.127704
Enthalpy at 298.15 K (Hartree): -387.12676
Free energy at 298.15 K (Hartree): -387.171429
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -2067.6339973831
Atomization energy at 298.15 K (kcal/mol): -2080.4540062531
Atomization enthalpy at 298.15 K (kcal/mol): -2092.308906281
Atomization free energy at 298.15 K (kcal/mol): -1926.6013496331