Molecule SMILES: CC12OC3CC1(CO)C23
Rotational constants A, B, C (GHz): 2.57504, 1.58889, 1.22427
Dipole moment mu (Debye): 1.8486
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1072.5053
Zero-point vibrational energy (Hartree): 0.158077
Internal energy at 0 K (Hartree): -422.957533
Internal energy at 298.15 K (Hartree): -422.948955
Enthalpy at 298.15 K (Hartree): -422.948011
Free energy at 298.15 K (Hartree): -422.990866
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1818.6723116691
Atomization energy at 298.15 K (kcal/mol): -1830.1764341661
Atomization enthalpy at 298.15 K (kcal/mol): -1840.845342184
Atomization free energy at 298.15 K (kcal/mol): -1690.0781473171