Molecule SMILES: N=COCC(=O)CC#C
Rotational constants A, B, C (GHz): 5.29313, 0.71151, 0.64563
Dipole moment mu (Debye): 4.3902
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1658.6874
Zero-point vibrational energy (Hartree): 0.120301
Internal energy at 0 K (Hartree): -437.852046
Internal energy at 298.15 K (Hartree): -437.84223
Enthalpy at 298.15 K (Hartree): -437.841285
Free energy at 298.15 K (Hartree): -437.888283
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1604.216718356
Atomization energy at 298.15 K (kcal/mol): -1612.27769897
Atomization enthalpy at 298.15 K (kcal/mol): -1621.166991464
Atomization free energy at 298.15 K (kcal/mol): -1497.193175879