Molecule SMILES: CN1CC1C(=NO)C#C
Rotational constants A, B, C (GHz): 2.4436, 1.2073, 1.01656
Dipole moment mu (Debye): 1.1231
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1237.7156
Zero-point vibrational energy (Hartree): 0.133099
Internal energy at 0 K (Hartree): -417.891476
Internal energy at 298.15 K (Hartree): -417.882017
Enthalpy at 298.15 K (Hartree): -417.881072
Free energy at 298.15 K (Hartree): -417.926209
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1616.688459731
Atomization energy at 298.15 K (kcal/mol): -1625.8620138021
Atomization enthalpy at 298.15 K (kcal/mol): -1635.344302301
Atomization free energy at 298.15 K (kcal/mol): -1501.983579585