Molecule SMILES: CC1OC2CCCC12C
Rotational constants A, B, C (GHz): 2.03294, 1.66763, 1.46512
Dipole moment mu (Debye): 1.6147
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1105.7539
Zero-point vibrational energy (Hartree): 0.206612
Internal energy at 0 K (Hartree): -388.306614
Internal energy at 298.15 K (Hartree): -388.297825
Enthalpy at 298.15 K (Hartree): -388.296881
Free energy at 298.15 K (Hartree): -388.339371
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -2173.7143938331
Atomization energy at 298.15 K (kcal/mol): -2188.640950416
Atomization enthalpy at 298.15 K (kcal/mol): -2201.681842454
Atomization free energy at 298.15 K (kcal/mol): -2018.272884425