Molecule SMILES: C1CC1(CC#N)NC=O
Rotational constants A, B, C (GHz): 2.0927, 1.41115, 1.03666
Dipole moment mu (Debye): 3.2992
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1184.5415
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -418.034885
Internal energy at 298.15 K (Hartree): -418.025835
Enthalpy at 298.15 K (Hartree): -418.024891
Free energy at 298.15 K (Hartree): -418.06943
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1706.678897912
Atomization energy at 298.15 K (kcal/mol): -1716.109103164
Atomization enthalpy at 298.15 K (kcal/mol): -1725.592019172
Atomization free energy at 298.15 K (kcal/mol): -1591.8560460741