Molecule SMILES: CC1C(O)C2NC12C#N
Rotational constants A, B, C (GHz): 3.14329, 1.27657, 1.07134
Dipole moment mu (Debye): 2.0587
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1131.1228
Zero-point vibrational energy (Hartree): 0.136167
Internal energy at 0 K (Hartree): -417.978202
Internal energy at 298.15 K (Hartree): -417.969737
Enthalpy at 298.15 K (Hartree): -417.968793
Free energy at 298.15 K (Hartree): -418.011203
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1671.1098052651
Atomization energy at 298.15 K (kcal/mol): -1680.907103282
Atomization enthalpy at 298.15 K (kcal/mol): -1690.39001929
Atomization free energy at 298.15 K (kcal/mol): -1555.318079531