Molecule SMILES: CC1(O)C(N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.0935, 1.45044, 1.20587
Dipole moment mu (Debye): 4.2681
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1147.4858
Zero-point vibrational energy (Hartree): 0.1569
Internal energy at 0 K (Hartree): -419.206462
Internal energy at 298.15 K (Hartree): -419.196088
Enthalpy at 298.15 K (Hartree): -419.195144
Free energy at 298.15 K (Hartree): -419.240935
Heat capacity at 298.15 K (cal/mol K): 38.111
Atomization energy at 0 K (kcal/mol): -1814.002389691
Atomization energy at 298.15 K (kcal/mol): -1824.378878515
Atomization enthalpy at 298.15 K (kcal/mol): -1835.047786533
Atomization free energy at 298.15 K (kcal/mol): -1685.763395433