Molecule SMILES: CCC1OC=NCC1O
Rotational constants A, B, C (GHz): 2.77301, 1.3089, 1.04553
Dipole moment mu (Debye): 1.4772
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1215.1724
Zero-point vibrational energy (Hartree): 0.171354
Internal energy at 0 K (Hartree): -440.302454
Internal energy at 298.15 K (Hartree): -440.293298
Enthalpy at 298.15 K (Hartree): -440.292354
Free energy at 298.15 K (Hartree): -440.336562
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1886.1665522001
Atomization energy at 298.15 K (kcal/mol): -1898.19589973
Atomization enthalpy at 298.15 K (kcal/mol): -1909.457803753
Atomization free energy at 298.15 K (kcal/mol): -1751.065119518