Molecule SMILES: CCOC1(C)CCC=C1
Rotational constants A, B, C (GHz): 2.57357, 1.12669, 1.01748
Dipole moment mu (Debye): 0.8717
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1359.101
Zero-point vibrational energy (Hartree): 0.204604
Internal energy at 0 K (Hartree): -388.303855
Internal energy at 298.15 K (Hartree): -388.293952
Enthalpy at 298.15 K (Hartree): -388.293008
Free energy at 298.15 K (Hartree): -388.338978
Heat capacity at 298.15 K (cal/mol K): 37.103
Atomization energy at 0 K (kcal/mol): -2171.983096502
Atomization energy at 298.15 K (kcal/mol): -2186.210608059
Atomization enthalpy at 298.15 K (kcal/mol): -2199.251500097
Atomization free energy at 298.15 K (kcal/mol): -2018.026273388