Molecule SMILES: CC1(O)C=CC2CC12
Rotational constants A, B, C (GHz): 3.30379, 2.00995, 1.77155
Dipole moment mu (Debye): 1.1429
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 838.8866
Zero-point vibrational energy (Hartree): 0.153685
Internal energy at 0 K (Hartree): -347.800444
Internal energy at 298.15 K (Hartree): -347.79292
Enthalpy at 298.15 K (Hartree): -347.791976
Free energy at 298.15 K (Hartree): -347.831525
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1760.6214540791
Atomization energy at 298.15 K (kcal/mol): -1771.898418318
Atomization enthalpy at 298.15 K (kcal/mol): -1781.97495784
Atomization free energy at 298.15 K (kcal/mol): -1639.997281536