Molecule SMILES: CC1CC(=NO)C1C#C
Rotational constants A, B, C (GHz): 2.24591, 1.30768, 0.93815
Dipole moment mu (Debye): 1.0313
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1275.8983
Zero-point vibrational energy (Hartree): 0.144815
Internal energy at 0 K (Hartree): -401.863376
Internal energy at 298.15 K (Hartree): -401.85391
Enthalpy at 298.15 K (Hartree): -401.852966
Free energy at 298.15 K (Hartree): -401.897951
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -1747.659628175
Atomization energy at 298.15 K (kcal/mol): -1757.717969936
Atomization enthalpy at 298.15 K (kcal/mol): -1767.793881949
Atomization free energy at 298.15 K (kcal/mol): -1626.47822764