Molecule SMILES: O=CN1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.31582, 1.68715, 1.24394
Dipole moment mu (Debye): 3.3536
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1027.9858
Zero-point vibrational energy (Hartree): 0.123235
Internal energy at 0 K (Hartree): -400.686028
Internal energy at 298.15 K (Hartree): -400.677964
Enthalpy at 298.15 K (Hartree): -400.67702
Free energy at 298.15 K (Hartree): -400.718862
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1636.714781957
Atomization energy at 298.15 K (kcal/mol): -1645.875785848
Atomization enthalpy at 298.15 K (kcal/mol): -1654.765705851
Atomization free energy at 298.15 K (kcal/mol): -1527.811850025