Molecule SMILES: N=COCC1C2CN1C2
Rotational constants A, B, C (GHz): 4.03344, 0.93829, 0.87666
Dipole moment mu (Debye): 4.4423
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1367.1547
Zero-point vibrational energy (Hartree): 0.160532
Internal energy at 0 K (Hartree): -419.11065
Internal energy at 298.15 K (Hartree): -419.102445
Enthalpy at 298.15 K (Hartree): -419.101501
Free energy at 298.15 K (Hartree): -419.144634
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1753.8794973831
Atomization energy at 298.15 K (kcal/mol): -1765.617053228
Atomization enthalpy at 298.15 K (kcal/mol): -1776.285961246
Atomization free energy at 298.15 K (kcal/mol): -1625.333651224