Molecule SMILES: N=C1OC(C#C)C2CC12
Rotational constants A, B, C (GHz): 3.27374, 1.36876, 1.09408
Dipole moment mu (Debye): 3.0578
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1094.024
Zero-point vibrational energy (Hartree): 0.124667
Internal energy at 0 K (Hartree): -400.717002
Internal energy at 298.15 K (Hartree): -400.70933
Enthalpy at 298.15 K (Hartree): -400.708386
Free energy at 298.15 K (Hartree): -400.749302
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1656.151245723
Atomization energy at 298.15 K (kcal/mol): -1665.558233142
Atomization enthalpy at 298.15 K (kcal/mol): -1674.448153145
Atomization free energy at 298.15 K (kcal/mol): -1546.913223985