Molecule SMILES: C1OC1C1(CC1)C1CO1
Rotational constants A, B, C (GHz): 2.90688, 1.26047, 1.02638
Dipole moment mu (Debye): 2.3899
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1203.0914
Zero-point vibrational energy (Hartree): 0.158208
Internal energy at 0 K (Hartree): -422.95679
Internal energy at 298.15 K (Hartree): -422.948167
Enthalpy at 298.15 K (Hartree): -422.947223
Free energy at 298.15 K (Hartree): -422.991416
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1818.2060724821
Atomization energy at 298.15 K (kcal/mol): -1829.6819570741
Atomization enthalpy at 298.15 K (kcal/mol): -1840.350865092
Atomization free energy at 298.15 K (kcal/mol): -1690.423277267