Molecule SMILES: CC1C2OC2(C)C1CO
Rotational constants A, B, C (GHz): 2.30639, 1.43749, 1.04158
Dipole moment mu (Debye): 1.0259
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1226.6454
Zero-point vibrational energy (Hartree): 0.180408
Internal energy at 0 K (Hartree): -424.19277
Internal energy at 298.15 K (Hartree): -424.183012
Enthalpy at 298.15 K (Hartree): -424.182068
Free energy at 298.15 K (Hartree): -424.227003
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -1965.9430263881
Atomization energy at 298.15 K (kcal/mol): -1978.4837937531
Atomization enthalpy at 298.15 K (kcal/mol): -1990.338693781
Atomization free energy at 298.15 K (kcal/mol): -1824.5426583641