Molecule SMILES: CC1CN(C)C(C=O)=N1
Rotational constants A, B, C (GHz): 3.03396, 1.21907, 0.9174
Dipole moment mu (Debye): 2.7939
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1287.4046
Zero-point vibrational energy (Hartree): 0.158961
Internal energy at 0 K (Hartree): -419.231996
Internal energy at 298.15 K (Hartree): -419.222744
Enthalpy at 298.15 K (Hartree): -419.221799
Free energy at 298.15 K (Hartree): -419.266258
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1830.025204497
Atomization energy at 298.15 K (kcal/mol): -1841.105758419
Atomization enthalpy at 298.15 K (kcal/mol): -1851.774038928
Atomization free energy at 298.15 K (kcal/mol): -1701.65380584