Molecule SMILES: N=C1OC2CC12C#C
Rotational constants A, B, C (GHz): 3.48073, 1.9927, 1.43782
Dipole moment mu (Debye): 2.5801
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 840.8391
Zero-point vibrational energy (Hartree): 0.094436
Internal energy at 0 K (Hartree): -361.394412
Internal energy at 298.15 K (Hartree): -361.387551
Enthalpy at 298.15 K (Hartree): -361.386607
Free energy at 298.15 K (Hartree): -361.425338
Heat capacity at 298.15 K (cal/mol K): 26.265
Atomization energy at 0 K (kcal/mol): -1357.913788275
Atomization energy at 298.15 K (kcal/mol): -1365.163399752
Atomization enthalpy at 298.15 K (kcal/mol): -1372.274959249
Atomization free energy at 298.15 K (kcal/mol): -1270.311649348