Molecule SMILES: O=C1NC(CC#C)C=C1
Rotational constants A, B, C (GHz): 3.54742, 1.06292, 0.85625
Dipole moment mu (Debye): 4.071
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1293.1172
Zero-point vibrational energy (Hartree): 0.124074
Internal energy at 0 K (Hartree): -400.762426
Internal energy at 298.15 K (Hartree): -400.754057
Enthalpy at 298.15 K (Hartree): -400.753113
Free energy at 298.15 K (Hartree): -400.796024
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1684.655214539
Atomization energy at 298.15 K (kcal/mol): -1693.624828185
Atomization enthalpy at 298.15 K (kcal/mol): -1702.514748188
Atomization free energy at 298.15 K (kcal/mol): -1576.231699483