Molecule SMILES: OCCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.56536, 0.69553, 0.67681
Dipole moment mu (Debye): 1.4407
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1749.4119
Zero-point vibrational energy (Hartree): 0.206238
Internal energy at 0 K (Hartree): -388.240233
Internal energy at 298.15 K (Hartree): -388.230921
Enthalpy at 298.15 K (Hartree): -388.229977
Free energy at 298.15 K (Hartree): -388.275184
Heat capacity at 298.15 K (cal/mol K): 35.146
Atomization energy at 0 K (kcal/mol): -2132.059718904
Atomization energy at 298.15 K (kcal/mol): -2146.6580882801
Atomization enthalpy at 298.15 K (kcal/mol): -2159.698980318
Atomization free energy at 298.15 K (kcal/mol): -1977.994964242