Molecule SMILES: N=C1OC2CC1C2C#C
Rotational constants A, B, C (GHz): 4.30854, 1.18248, 1.11949
Dipole moment mu (Debye): 2.6057
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1098.7223
Zero-point vibrational energy (Hartree): 0.125207
Internal energy at 0 K (Hartree): -400.703056
Internal energy at 298.15 K (Hartree): -400.695808
Enthalpy at 298.15 K (Hartree): -400.694864
Free energy at 298.15 K (Hartree): -400.734643
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1647.400005209
Atomization energy at 298.15 K (kcal/mol): -1657.073056444
Atomization enthalpy at 298.15 K (kcal/mol): -1665.962976447
Atomization free energy at 298.15 K (kcal/mol): -1537.714569554