Molecule SMILES: O=C1OCC2CC=CC12
Rotational constants A, B, C (GHz): 3.12032, 1.60186, 1.20628
Dipole moment mu (Debye): 4.5101
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1015.8212
Zero-point vibrational energy (Hartree): 0.139041
Internal energy at 0 K (Hartree): -421.886705
Internal energy at 298.15 K (Hartree): -421.879732
Enthalpy at 298.15 K (Hartree): -421.878787
Free energy at 298.15 K (Hartree): -421.918427
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1774.5697241311
Atomization energy at 298.15 K (kcal/mol): -1785.303893085
Atomization enthalpy at 298.15 K (kcal/mol): -1794.786181584
Atomization free energy at 298.15 K (kcal/mol): -1658.335604552