Molecule SMILES: C1CC2=CCC3OC23C1
Rotational constants A, B, C (GHz): 3.05396, 1.69686, 1.26316
Dipole moment mu (Debye): 1.9217
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1028.3887
Zero-point vibrational energy (Hartree): 0.161596
Internal energy at 0 K (Hartree): -385.895442
Internal energy at 298.15 K (Hartree): -385.888396
Enthalpy at 298.15 K (Hartree): -385.887452
Free energy at 298.15 K (Hartree): -385.926611
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1916.3855031131
Atomization energy at 298.15 K (kcal/mol): -1928.8515969071
Atomization enthalpy at 298.15 K (kcal/mol): -1939.520504925
Atomization free energy at 298.15 K (kcal/mol): -1786.6894329571