Molecule SMILES: COC=NC1CC1OC
Rotational constants A, B, C (GHz): 2.65245, 0.94895, 0.74575
Dipole moment mu (Debye): 2.9339
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1568.4436
Zero-point vibrational energy (Hartree): 0.167961
Internal energy at 0 K (Hartree): -440.239938
Internal energy at 298.15 K (Hartree): -440.229505
Enthalpy at 298.15 K (Hartree): -440.228561
Free energy at 298.15 K (Hartree): -440.276704
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -1846.937199556
Atomization energy at 298.15 K (kcal/mol): -1858.1652180931
Atomization enthalpy at 298.15 K (kcal/mol): -1869.427122116
Atomization free energy at 298.15 K (kcal/mol): -1713.503685796