Molecule SMILES: N=C1OCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.81178, 1.19425, 1.09697
Dipole moment mu (Debye): 2.635
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1120.8047
Zero-point vibrational energy (Hartree): 0.124727
Internal energy at 0 K (Hartree): -400.72293
Internal energy at 298.15 K (Hartree): -400.715178
Enthalpy at 298.15 K (Hartree): -400.714234
Free energy at 298.15 K (Hartree): -400.755124
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1659.871119075
Atomization energy at 298.15 K (kcal/mol): -1669.227905774
Atomization enthalpy at 298.15 K (kcal/mol): -1678.117825777
Atomization free energy at 298.15 K (kcal/mol): -1550.566581383