Molecule SMILES: CC1(C)NC1CNC=O
Rotational constants A, B, C (GHz): 4.05261, 0.71205, 0.70189
Dipole moment mu (Debye): 3.732
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1701.1686
Zero-point vibrational energy (Hartree): 0.181664
Internal energy at 0 K (Hartree): -420.417834
Internal energy at 298.15 K (Hartree): -420.407599
Enthalpy at 298.15 K (Hartree): -420.406655
Free energy at 298.15 K (Hartree): -420.454297
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1946.2976021251
Atomization energy at 298.15 K (kcal/mol): -1958.5384201881
Atomization enthalpy at 298.15 K (kcal/mol): -1970.393320216
Atomization free energy at 298.15 K (kcal/mol): -1805.936389005