Molecule SMILES: ON=C1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.85482, 1.30183, 1.02779
Dipole moment mu (Debye): 4.2677
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1114.0144
Zero-point vibrational energy (Hartree): 0.087656
Internal energy at 0 K (Hartree): -452.615684
Internal energy at 298.15 K (Hartree): -452.607984
Enthalpy at 298.15 K (Hartree): -452.60704
Free energy at 298.15 K (Hartree): -452.648136
Heat capacity at 298.15 K (cal/mol K): 28.441
Atomization energy at 0 K (kcal/mol): -1307.635884668
Atomization energy at 298.15 K (kcal/mol): -1314.358388585
Atomization enthalpy at 298.15 K (kcal/mol): -1321.469320573
Atomization free energy at 298.15 K (kcal/mol): -1217.9855563651