Molecule SMILES: CC1(C)CC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.17458, 1.4929, 1.10335
Dipole moment mu (Debye): 5.5668
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1180.7072
Zero-point vibrational energy (Hartree): 0.157693
Internal energy at 0 K (Hartree): -419.241666
Internal energy at 298.15 K (Hartree): -419.232228
Enthalpy at 298.15 K (Hartree): -419.231284
Free energy at 298.15 K (Hartree): -419.275828
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1836.0932165271
Atomization energy at 298.15 K (kcal/mol): -1847.0570537751
Atomization enthalpy at 298.15 K (kcal/mol): -1857.7259617931
Atomization free energy at 298.15 K (kcal/mol): -1707.6590669701