Molecule SMILES: O=C1OC2CCC=CC12
Rotational constants A, B, C (GHz): 2.8479, 1.61843, 1.29831
Dipole moment mu (Debye): 4.1026
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1001.642
Zero-point vibrational energy (Hartree): 0.138515
Internal energy at 0 K (Hartree): -421.874338
Internal energy at 298.15 K (Hartree): -421.867234
Enthalpy at 298.15 K (Hartree): -421.86629
Free energy at 298.15 K (Hartree): -421.906081
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1766.8093203281
Atomization energy at 298.15 K (kcal/mol): -1777.461285603
Atomization enthalpy at 298.15 K (kcal/mol): -1786.944201611
Atomization free energy at 298.15 K (kcal/mol): -1650.588378438