Molecule SMILES: CC1OCCC=CC1C
Rotational constants A, B, C (GHz): 2.21299, 1.55974, 1.1057
Dipole moment mu (Debye): 0.8531
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1218.162
Zero-point vibrational energy (Hartree): 0.206573
Internal energy at 0 K (Hartree): -388.301489
Internal energy at 298.15 K (Hartree): -388.292225
Enthalpy at 298.15 K (Hartree): -388.29128
Free energy at 298.15 K (Hartree): -388.335137
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -2170.4984102081
Atomization energy at 298.15 K (kcal/mol): -2185.126900016
Atomization enthalpy at 298.15 K (kcal/mol): -2198.167164545
Atomization free energy at 298.15 K (kcal/mol): -2015.616011319