Molecule SMILES: N=C1NCC11OC1C#C
Rotational constants A, B, C (GHz): 2.93452, 1.36671, 1.06371
Dipole moment mu (Debye): 3.8485
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1114.1628
Zero-point vibrational energy (Hartree): 0.110966
Internal energy at 0 K (Hartree): -416.728989
Internal energy at 298.15 K (Hartree): -416.720681
Enthalpy at 298.15 K (Hartree): -416.719736
Free energy at 298.15 K (Hartree): -416.761944
Heat capacity at 298.15 K (cal/mol K): 31.013
Atomization energy at 0 K (kcal/mol): -1515.069024762
Atomization energy at 298.15 K (kcal/mol): -1523.187736204
Atomization enthalpy at 298.15 K (kcal/mol): -1531.484032693
Atomization free energy at 298.15 K (kcal/mol): -1412.619395386