Molecule SMILES: N=COCC1CC1C#C
Rotational constants A, B, C (GHz): 3.81216, 0.74371, 0.65898
Dipole moment mu (Debye): 2.7832
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1671.5345
Zero-point vibrational energy (Hartree): 0.14558
Internal energy at 0 K (Hartree): -401.894206
Internal energy at 298.15 K (Hartree): -401.884505
Enthalpy at 298.15 K (Hartree): -401.88356
Free energy at 298.15 K (Hartree): -401.930827
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1767.005730645
Atomization energy at 298.15 K (kcal/mol): -1776.916607791
Atomization enthalpy at 298.15 K (kcal/mol): -1786.991892295
Atomization free energy at 298.15 K (kcal/mol): -1647.108213524