Molecule SMILES: C1CC1C1C2OCOC12
Rotational constants A, B, C (GHz): 3.19316, 1.34992, 1.24815
Dipole moment mu (Debye): 0.9035
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1082.6446
Zero-point vibrational energy (Hartree): 0.160118
Internal energy at 0 K (Hartree): -422.976884
Internal energy at 298.15 K (Hartree): -422.968922
Enthalpy at 298.15 K (Hartree): -422.967978
Free energy at 298.15 K (Hartree): -423.010456
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1830.8152383281
Atomization energy at 298.15 K (kcal/mol): -1842.7059063691
Atomization enthalpy at 298.15 K (kcal/mol): -1853.3748143871
Atomization free energy at 298.15 K (kcal/mol): -1702.371048627