Molecule SMILES: N=C1CNC(CO1)C#C
Rotational constants A, B, C (GHz): 4.56498, 1.0274, 0.87696
Dipole moment mu (Debye): 2.55
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1278.3202
Zero-point vibrational energy (Hartree): 0.136977
Internal energy at 0 K (Hartree): -417.970056
Internal energy at 298.15 K (Hartree): -417.961744
Enthalpy at 298.15 K (Hartree): -417.9608
Free energy at 298.15 K (Hartree): -418.003178
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1665.998116951
Atomization energy at 298.15 K (kcal/mol): -1675.891423845
Atomization enthalpy at 298.15 K (kcal/mol): -1685.374339853
Atomization free energy at 298.15 K (kcal/mol): -1550.282319806