Molecule SMILES: COC=NC1CCC1O
Rotational constants A, B, C (GHz): 3.63464, 0.80061, 0.7111
Dipole moment mu (Debye): 3.7382
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1641.5799
Zero-point vibrational energy (Hartree): 0.169585
Internal energy at 0 K (Hartree): -440.264516
Internal energy at 298.15 K (Hartree): -440.254739
Enthalpy at 298.15 K (Hartree): -440.253795
Free energy at 298.15 K (Hartree): -440.300462
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1862.3601157581
Atomization energy at 298.15 K (kcal/mol): -1873.999780199
Atomization enthalpy at 298.15 K (kcal/mol): -1885.261684222
Atomization free energy at 298.15 K (kcal/mol): -1728.412044618