Molecule SMILES: CC1C(C#N)N1C=O
Rotational constants A, B, C (GHz): 2.37704, 2.21736, 1.47991
Dipole moment mu (Debye): 5.5275
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 873.6771
Zero-point vibrational energy (Hartree): 0.105996
Internal energy at 0 K (Hartree): -378.724447
Internal energy at 298.15 K (Hartree): -378.716488
Enthalpy at 298.15 K (Hartree): -378.715544
Free energy at 298.15 K (Hartree): -378.756997
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1416.066929832
Atomization energy at 298.15 K (kcal/mol): -1423.5154616621
Atomization enthalpy at 298.15 K (kcal/mol): -1431.220017164
Atomization free energy at 298.15 K (kcal/mol): -1322.4902777161