Molecule SMILES: CC1(CC1)OC(=N)C#C
Rotational constants A, B, C (GHz): 3.46537, 1.01367, 0.95092
Dipole moment mu (Debye): 0.7982
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1312.8724
Zero-point vibrational energy (Hartree): 0.144843
Internal energy at 0 K (Hartree): -401.904547
Internal energy at 298.15 K (Hartree): -401.895186
Enthalpy at 298.15 K (Hartree): -401.894241
Free energy at 298.15 K (Hartree): -401.938721
Heat capacity at 298.15 K (cal/mol K): 35.037
Atomization energy at 0 K (kcal/mol): -1773.494801214
Atomization energy at 298.15 K (kcal/mol): -1783.6190314201
Atomization enthalpy at 298.15 K (kcal/mol): -1793.694315924
Atomization free energy at 298.15 K (kcal/mol): -1652.06176957