Molecule SMILES: CC1(CN1)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.96762, 1.01531, 0.99485
Dipole moment mu (Debye): 2.9019
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1268.2297
Zero-point vibrational energy (Hartree): 0.159382
Internal energy at 0 K (Hartree): -419.184081
Internal energy at 298.15 K (Hartree): -419.175415
Enthalpy at 298.15 K (Hartree): -419.174471
Free energy at 298.15 K (Hartree): -419.21796
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1799.958110762
Atomization energy at 298.15 K (kcal/mol): -1811.4063849581
Atomization enthalpy at 298.15 K (kcal/mol): -1822.075292976
Atomization free energy at 298.15 K (kcal/mol): -1671.3463761581