Molecule SMILES: CC(=NO)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.57577, 1.23469, 0.96179
Dipole moment mu (Debye): 0.4984
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1256.9179
Zero-point vibrational energy (Hartree): 0.14399
Internal energy at 0 K (Hartree): -401.864919
Internal energy at 298.15 K (Hartree): -401.85501
Enthalpy at 298.15 K (Hartree): -401.854066
Free energy at 298.15 K (Hartree): -401.90029
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1748.627874562
Atomization energy at 298.15 K (kcal/mol): -1758.408229836
Atomization enthalpy at 298.15 K (kcal/mol): -1768.484141849
Atomization free energy at 298.15 K (kcal/mol): -1627.945971191