Molecule SMILES: COC=NC1CC(O)C1
Rotational constants A, B, C (GHz): 4.10163, 0.74763, 0.70505
Dipole moment mu (Debye): 4.7756
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1671.7013
Zero-point vibrational energy (Hartree): 0.169622
Internal energy at 0 K (Hartree): -440.261981
Internal energy at 298.15 K (Hartree): -440.252369
Enthalpy at 298.15 K (Hartree): -440.251425
Free energy at 298.15 K (Hartree): -440.297743
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1860.769380443
Atomization energy at 298.15 K (kcal/mol): -1872.512583869
Atomization enthalpy at 298.15 K (kcal/mol): -1883.774487892
Atomization free energy at 298.15 K (kcal/mol): -1726.705847647