Molecule SMILES: CC1C(CC1=NO)C#C
Rotational constants A, B, C (GHz): 3.0175, 1.0117, 0.80236
Dipole moment mu (Debye): 0.3193
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1407.3455
Zero-point vibrational energy (Hartree): 0.144716
Internal energy at 0 K (Hartree): -401.867289
Internal energy at 298.15 K (Hartree): -401.857726
Enthalpy at 298.15 K (Hartree): -401.856782
Free energy at 298.15 K (Hartree): -401.901844
Heat capacity at 298.15 K (cal/mol K): 35.351
Atomization energy at 0 K (kcal/mol): -1750.1150708921
Atomization energy at 298.15 K (kcal/mol): -1760.1125442801
Atomization enthalpy at 298.15 K (kcal/mol): -1770.188456293
Atomization free energy at 298.15 K (kcal/mol): -1628.921120177