Molecule SMILES: C1CC1C1OC1C1CO1
Rotational constants A, B, C (GHz): 3.11606, 1.27307, 1.05658
Dipole moment mu (Debye): 1.9269
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1184.9307
Zero-point vibrational energy (Hartree): 0.158283
Internal energy at 0 K (Hartree): -422.959346
Internal energy at 298.15 K (Hartree): -422.95079
Enthalpy at 298.15 K (Hartree): -422.949846
Free energy at 298.15 K (Hartree): -422.993595
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1819.8099854861
Atomization energy at 298.15 K (kcal/mol): -1831.327913181
Atomization enthalpy at 298.15 K (kcal/mol): -1841.996821199
Atomization free energy at 298.15 K (kcal/mol): -1691.7906193781