Molecule SMILES: CC1OC1(C)COC=N
Rotational constants A, B, C (GHz): 3.70354, 0.87321, 0.83401
Dipole moment mu (Debye): 4.0497
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1474.2714
Zero-point vibrational energy (Hartree): 0.167985
Internal energy at 0 K (Hartree): -440.27007
Internal energy at 298.15 K (Hartree): -440.259796
Enthalpy at 298.15 K (Hartree): -440.258852
Free energy at 298.15 K (Hartree): -440.306023
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1865.845300744
Atomization energy at 298.15 K (kcal/mol): -1877.1730932121
Atomization enthalpy at 298.15 K (kcal/mol): -1888.434997235
Atomization free energy at 298.15 K (kcal/mol): -1731.9016221671