Molecule SMILES: CN=CN(CC#C)C=O
Rotational constants A, B, C (GHz): 1.85592, 1.20196, 0.77591
Dipole moment mu (Debye): 3.5529
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1459.9265
Zero-point vibrational energy (Hartree): 0.133157
Internal energy at 0 K (Hartree): -417.991372
Internal energy at 298.15 K (Hartree): -417.981384
Enthalpy at 298.15 K (Hartree): -417.98044
Free energy at 298.15 K (Hartree): -418.027365
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1679.374098795
Atomization energy at 298.15 K (kcal/mol): -1688.215700605
Atomization enthalpy at 298.15 K (kcal/mol): -1697.698616613
Atomization free energy at 298.15 K (kcal/mol): -1565.459879989