Molecule SMILES: C1OC2CC1CCC=C2
Rotational constants A, B, C (GHz): 2.29649, 1.97274, 1.5135
Dipole moment mu (Debye): 1.6075
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 988.022
Zero-point vibrational energy (Hartree): 0.186701
Internal energy at 0 K (Hartree): -387.106064
Internal energy at 298.15 K (Hartree): -387.098807
Enthalpy at 298.15 K (Hartree): -387.097863
Free energy at 298.15 K (Hartree): -387.137339
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -2048.2100837971
Atomization energy at 298.15 K (kcal/mol): -2062.3208786801
Atomization enthalpy at 298.15 K (kcal/mol): -2074.175778708
Atomization free energy at 298.15 K (kcal/mol): -1905.2095678231