Molecule SMILES: COC=NCC1CC1O
Rotational constants A, B, C (GHz): 3.05737, 0.84774, 0.74732
Dipole moment mu (Debye): 3.8478
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1583.7645
Zero-point vibrational energy (Hartree): 0.168504
Internal energy at 0 K (Hartree): -440.249246
Internal energy at 298.15 K (Hartree): -440.238848
Enthalpy at 298.15 K (Hartree): -440.237904
Free energy at 298.15 K (Hartree): -440.286151
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -1852.7780533281
Atomization energy at 298.15 K (kcal/mol): -1864.02803468
Atomization enthalpy at 298.15 K (kcal/mol): -1875.289938703
Atomization free energy at 298.15 K (kcal/mol): -1719.4317633191