Molecule SMILES: C1CC1(C2(COC2)O)O
Rotational constants A, B, C (GHz): 2.76422, 1.42913, 1.20274
Dipole moment mu (Debye): 1.5434
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1091.6778
Zero-point vibrational energy (Hartree): 0.157038
Internal energy at 0 K (Hartree): -460.114546
Internal energy at 298.15 K (Hartree): -460.105473
Enthalpy at 298.15 K (Hartree): -460.104529
Free energy at 298.15 K (Hartree): -460.148419
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1780.5235295231
Atomization energy at 298.15 K (kcal/mol): -1791.7164075561
Atomization enthalpy at 298.15 K (kcal/mol): -1802.3853155741
Atomization free energy at 298.15 K (kcal/mol): -1652.0121963591