Molecule SMILES: CCCC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.30594, 0.83591, 0.73312
Dipole moment mu (Debye): 3.4562
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1574.6227
Zero-point vibrational energy (Hartree): 0.159214
Internal energy at 0 K (Hartree): -419.244383
Internal energy at 298.15 K (Hartree): -419.234997
Enthalpy at 298.15 K (Hartree): -419.234053
Free energy at 298.15 K (Hartree): -419.279396
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1837.7981584801
Atomization energy at 298.15 K (kcal/mol): -1848.7946261961
Atomization enthalpy at 298.15 K (kcal/mol): -1859.4635342141
Atomization free energy at 298.15 K (kcal/mol): -1709.8980190821