Molecule SMILES: CCCC1OC2CC12C
Rotational constants A, B, C (GHz): 3.3116, 0.89231, 0.81617
Dipole moment mu (Debye): 1.6536
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1562.1089
Zero-point vibrational energy (Hartree): 0.20426
Internal energy at 0 K (Hartree): -388.261529
Internal energy at 298.15 K (Hartree): -388.251682
Enthalpy at 298.15 K (Hartree): -388.250738
Free energy at 298.15 K (Hartree): -388.296483
Heat capacity at 298.15 K (cal/mol K): 36.856
Atomization energy at 0 K (kcal/mol): -2145.423150568
Atomization energy at 298.15 K (kcal/mol): -2159.6858026291
Atomization enthalpy at 298.15 K (kcal/mol): -2172.726694667
Atomization free energy at 298.15 K (kcal/mol): -1991.3602784331