Molecule SMILES: N=C1NCCOC1C#C
Rotational constants A, B, C (GHz): 2.7542, 1.47499, 1.01055
Dipole moment mu (Debye): 3.7171
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1149.5478
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -417.966861
Internal energy at 298.15 K (Hartree): -417.95857
Enthalpy at 298.15 K (Hartree): -417.957626
Free energy at 298.15 K (Hartree): -417.99989
Heat capacity at 298.15 K (cal/mol K): 31.589
Atomization energy at 0 K (kcal/mol): -1663.993225696
Atomization energy at 298.15 K (kcal/mol): -1673.899710279
Atomization enthalpy at 298.15 K (kcal/mol): -1683.382626287
Atomization free energy at 298.15 K (kcal/mol): -1548.219070214