Molecule SMILES: CC(C1CN1C)C(N)=O
Rotational constants A, B, C (GHz): 2.69979, 1.07501, 0.94187
Dipole moment mu (Debye): 3.9211
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1349.3731
Zero-point vibrational energy (Hartree): 0.180944
Internal energy at 0 K (Hartree): -420.410471
Internal energy at 298.15 K (Hartree): -420.399996
Enthalpy at 298.15 K (Hartree): -420.399052
Free energy at 298.15 K (Hartree): -420.446383
Heat capacity at 298.15 K (cal/mol K): 37.802
Atomization energy at 0 K (kcal/mol): -1941.677253358
Atomization energy at 298.15 K (kcal/mol): -1953.7674692611
Atomization enthalpy at 298.15 K (kcal/mol): -1965.622369289
Atomization free energy at 298.15 K (kcal/mol): -1800.9702827791