Molecule SMILES: CC12CN1C1COC2C1
Rotational constants A, B, C (GHz): 2.96726, 1.74414, 1.6232
Dipole moment mu (Debye): 0.6346
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 944.3997
Zero-point vibrational energy (Hartree): 0.173651
Internal energy at 0 K (Hartree): -403.121946
Internal energy at 298.15 K (Hartree): -403.114886
Enthalpy at 298.15 K (Hartree): -403.113942
Free energy at 298.15 K (Hartree): -403.152844
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1909.572010391
Atomization energy at 298.15 K (kcal/mol): -1922.9172442941
Atomization enthalpy at 298.15 K (kcal/mol): -1934.179148317
Atomization free energy at 298.15 K (kcal/mol): -1772.7122974911