Molecule SMILES: CCC1OC=NCC1=O
Rotational constants A, B, C (GHz): 2.31226, 1.52435, 1.0345
Dipole moment mu (Debye): 1.7967
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1177.0042
Zero-point vibrational energy (Hartree): 0.147313
Internal energy at 0 K (Hartree): -439.115806
Internal energy at 298.15 K (Hartree): -439.10695
Enthalpy at 298.15 K (Hartree): -439.106005
Free energy at 298.15 K (Hartree): -439.150941
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1769.3858722821
Atomization energy at 298.15 K (kcal/mol): -1779.826367024
Atomization enthalpy at 298.15 K (kcal/mol): -1789.901651528
Atomization free energy at 298.15 K (kcal/mol): -1648.299853115