Molecule SMILES: CCC1OC=NC1C=O
Rotational constants A, B, C (GHz): 1.99257, 1.66465, 0.97599
Dipole moment mu (Debye): 1.8015
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1201.37
Zero-point vibrational energy (Hartree): 0.146783
Internal energy at 0 K (Hartree): -439.109998
Internal energy at 298.15 K (Hartree): -439.101032
Enthalpy at 298.15 K (Hartree): -439.100087
Free energy at 298.15 K (Hartree): -439.144958
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1765.7413000101
Atomization energy at 298.15 K (kcal/mol): -1776.112768762
Atomization enthalpy at 298.15 K (kcal/mol): -1786.188053266
Atomization free energy at 298.15 K (kcal/mol): -1644.545466768