Molecule SMILES: CC1(CC(=N)O1)C#N
Rotational constants A, B, C (GHz): 3.8524, 1.57056, 1.36015
Dipole moment mu (Debye): 3.246
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 916.4584
Zero-point vibrational energy (Hartree): 0.10636
Internal energy at 0 K (Hartree): -378.736254
Internal energy at 298.15 K (Hartree): -378.728722
Enthalpy at 298.15 K (Hartree): -378.727778
Free energy at 298.15 K (Hartree): -378.768124
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1423.475928595
Atomization energy at 298.15 K (kcal/mol): -1431.192406768
Atomization enthalpy at 298.15 K (kcal/mol): -1438.89696227
Atomization free energy at 298.15 K (kcal/mol): -1329.472570359