Molecule SMILES: CC1(CC1C#N)C(N)=O
Rotational constants A, B, C (GHz): 3.1481, 1.11039, 0.97664
Dipole moment mu (Debye): 4.7704
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1225.7226
Zero-point vibrational energy (Hartree): 0.135255
Internal energy at 0 K (Hartree): -418.054341
Internal energy at 298.15 K (Hartree): -418.044972
Enthalpy at 298.15 K (Hartree): -418.044028
Free energy at 298.15 K (Hartree): -418.088581
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1718.8877130161
Atomization energy at 298.15 K (kcal/mol): -1728.117742897
Atomization enthalpy at 298.15 K (kcal/mol): -1737.6006589051
Atomization free energy at 298.15 K (kcal/mol): -1603.873470933