Molecule SMILES: CC1C(CC#N)N1C=O
Rotational constants A, B, C (GHz): 2.53813, 1.14728, 0.91644
Dipole moment mu (Debye): 4.7305
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1281.7494
Zero-point vibrational energy (Hartree): 0.134554
Internal energy at 0 K (Hartree): -418.015784
Internal energy at 298.15 K (Hartree): -418.006434
Enthalpy at 298.15 K (Hartree): -418.00549
Free energy at 298.15 K (Hartree): -418.050754
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1694.692848503
Atomization energy at 298.15 K (kcal/mol): -1703.9348010551
Atomization enthalpy at 298.15 K (kcal/mol): -1713.4177170631
Atomization free energy at 298.15 K (kcal/mol): -1580.1366879901