Molecule SMILES: CC1CC(O)C1OC=N
Rotational constants A, B, C (GHz): 2.24867, 1.32722, 0.94245
Dipole moment mu (Debye): 2.6077
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1293.4828
Zero-point vibrational energy (Hartree): 0.169755
Internal energy at 0 K (Hartree): -440.271967
Internal energy at 298.15 K (Hartree): -440.26235
Enthalpy at 298.15 K (Hartree): -440.261405
Free energy at 298.15 K (Hartree): -440.307129
Heat capacity at 298.15 K (cal/mol K): 35.034
Atomization energy at 0 K (kcal/mol): -1867.0356853171
Atomization energy at 298.15 K (kcal/mol): -1878.7757511981
Atomization enthalpy at 298.15 K (kcal/mol): -1890.0370277121
Atomization free energy at 298.15 K (kcal/mol): -1732.595647121