Molecule SMILES: C1C2C3CN=COC1C23
Rotational constants A, B, C (GHz): 2.65134, 2.03781, 1.45747
Dipole moment mu (Debye): 2.3831
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 925.6617
Zero-point vibrational energy (Hartree): 0.150904
Internal energy at 0 K (Hartree): -401.92021
Internal energy at 298.15 K (Hartree): -401.913305
Enthalpy at 298.15 K (Hartree): -401.91236
Free energy at 298.15 K (Hartree): -401.952037
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1783.323474681
Atomization energy at 298.15 K (kcal/mol): -1794.988866991
Atomization enthalpy at 298.15 K (kcal/mol): -1805.064151495
Atomization free energy at 298.15 K (kcal/mol): -1660.4176794141