Molecule SMILES: N=COCC1=NON=C1
Rotational constants A, B, C (GHz): 6.37401, 0.7675, 0.69725
Dipole moment mu (Debye): 4.0231
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1501.3814
Zero-point vibrational energy (Hartree): 0.100384
Internal energy at 0 K (Hartree): -469.949663
Internal energy at 298.15 K (Hartree): -469.941443
Enthalpy at 298.15 K (Hartree): -469.940499
Free energy at 298.15 K (Hartree): -469.985662
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1368.263921721
Atomization energy at 298.15 K (kcal/mol): -1375.548046193
Atomization enthalpy at 298.15 K (kcal/mol): -1383.251974186
Atomization free energy at 298.15 K (kcal/mol): -1273.845780036