Molecule SMILES: CC1N(C)C1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.41356, 1.22605, 1.13749
Dipole moment mu (Debye): 3.4004
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1237.8062
Zero-point vibrational energy (Hartree): 0.180559
Internal energy at 0 K (Hartree): -420.422801
Internal energy at 298.15 K (Hartree): -420.412272
Enthalpy at 298.15 K (Hartree): -420.411328
Free energy at 298.15 K (Hartree): -420.457874
Heat capacity at 298.15 K (cal/mol K): 38.677
Atomization energy at 0 K (kcal/mol): -1949.414439328
Atomization energy at 298.15 K (kcal/mol): -1961.470769745
Atomization enthalpy at 298.15 K (kcal/mol): -1973.325669773
Atomization free energy at 298.15 K (kcal/mol): -1808.1809886981