Molecule SMILES: CC1COC=N1
Rotational constants A, B, C (GHz): 7.02791, 3.53681, 2.66173
Dipole moment mu (Debye): 1.5301
Isotropic polarizability alpha (Bohr^3): 49.75
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 509.7285
Zero-point vibrational energy (Hartree): 0.109629
Internal energy at 0 K (Hartree): -286.508233
Internal energy at 298.15 K (Hartree): -286.502604
Enthalpy at 298.15 K (Hartree): -286.50166
Free energy at 298.15 K (Hartree): -286.53756
Heat capacity at 298.15 K (cal/mol K): 19.822
Atomization energy at 0 K (kcal/mol): -1236.690972146
Atomization energy at 298.15 K (kcal/mol): -1244.7124196931
Atomization enthalpy at 298.15 K (kcal/mol): -1251.825234208
Atomization free energy at 298.15 K (kcal/mol): -1152.968721366