Molecule SMILES: COC1CC1C1OC1C
Rotational constants A, B, C (GHz): 2.97682, 1.04042, 0.8482
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1425.751
Zero-point vibrational energy (Hartree): 0.18032
Internal energy at 0 K (Hartree): -424.180724
Internal energy at 298.15 K (Hartree): -424.170901
Enthalpy at 298.15 K (Hartree): -424.169957
Free energy at 298.15 K (Hartree): -424.216096
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1958.3840529741
Atomization energy at 298.15 K (kcal/mol): -1970.8840322541
Atomization enthalpy at 298.15 K (kcal/mol): -1982.738932282
Atomization free energy at 298.15 K (kcal/mol): -1817.6984177011