Molecule SMILES: CC1CC=C(C)C1CO
Rotational constants A, B, C (GHz): 2.02692, 1.50046, 0.96632
Dipole moment mu (Debye): 1.3748
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1311.1675
Zero-point vibrational energy (Hartree): 0.205412
Internal energy at 0 K (Hartree): -388.308467
Internal energy at 298.15 K (Hartree): -388.298521
Enthalpy at 298.15 K (Hartree): -388.297577
Free energy at 298.15 K (Hartree): -388.342919
Heat capacity at 298.15 K (cal/mol K): 37.643
Atomization energy at 0 K (kcal/mol): -2174.8771680101
Atomization energy at 298.15 K (kcal/mol): -2189.0776966801
Atomization enthalpy at 298.15 K (kcal/mol): -2202.118588718
Atomization free energy at 298.15 K (kcal/mol): -2020.4992863571