Molecule SMILES: CC1CCN(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.55357, 1.03326, 0.8325
Dipole moment mu (Debye): 3.9569
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1408.0893
Zero-point vibrational energy (Hartree): 0.184375
Internal energy at 0 K (Hartree): -420.468644
Internal energy at 298.15 K (Hartree): -420.459285
Enthalpy at 298.15 K (Hartree): -420.45834
Free energy at 298.15 K (Hartree): -420.503126
Heat capacity at 298.15 K (cal/mol K): 34.919
Atomization energy at 0 K (kcal/mol): -1978.181334415
Atomization energy at 298.15 K (kcal/mol): -1990.9718503621
Atomization enthalpy at 298.15 K (kcal/mol): -2002.8261228811
Atomization free energy at 298.15 K (kcal/mol): -1836.5770259661