Molecule SMILES: CCCOC1C2CC1C2
Rotational constants A, B, C (GHz): 5.28156, 0.71014, 0.70216
Dipole moment mu (Debye): 0.9069
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1751.9678
Zero-point vibrational energy (Hartree): 0.205922
Internal energy at 0 K (Hartree): -388.237665
Internal energy at 298.15 K (Hartree): -388.228456
Enthalpy at 298.15 K (Hartree): -388.227512
Free energy at 298.15 K (Hartree): -388.272732
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -2130.448275792
Atomization energy at 298.15 K (kcal/mol): -2145.111278595
Atomization enthalpy at 298.15 K (kcal/mol): -2158.152170633
Atomization free energy at 298.15 K (kcal/mol): -1976.456312174