Molecule SMILES: C1C2OC3CC1CC23
Rotational constants A, B, C (GHz): 3.29392, 2.66646, 2.46584
Dipole moment mu (Debye): 1.7831
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 697.4757
Zero-point vibrational energy (Hartree): 0.158557
Internal energy at 0 K (Hartree): -347.812412
Internal energy at 298.15 K (Hartree): -347.807066
Enthalpy at 298.15 K (Hartree): -347.806122
Free energy at 298.15 K (Hartree): -347.841427
Heat capacity at 298.15 K (cal/mol K): 23.618
Atomization energy at 0 K (kcal/mol): -1768.131481791
Atomization energy at 298.15 K (kcal/mol): -1780.775160632
Atomization enthalpy at 298.15 K (kcal/mol): -1790.851700154
Atomization free energy at 298.15 K (kcal/mol): -1646.210875654