Molecule SMILES: CCC1OC(=N)C=C1N
Rotational constants A, B, C (GHz): 2.10549, 1.50107, 0.9238
Dipole moment mu (Debye): 5.291
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1278.6892
Zero-point vibrational energy (Hartree): 0.160018
Internal energy at 0 K (Hartree): -419.246257
Internal energy at 298.15 K (Hartree): -419.237254
Enthalpy at 298.15 K (Hartree): -419.23631
Free energy at 298.15 K (Hartree): -419.279912
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -1838.9741103461
Atomization energy at 298.15 K (kcal/mol): -1850.210914009
Atomization enthalpy at 298.15 K (kcal/mol): -1860.879822027
Atomization free energy at 298.15 K (kcal/mol): -1710.221813726