Molecule SMILES: CC1(C)CC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.27371, 1.45644, 1.10749
Dipole moment mu (Debye): 5.0138
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1174.076
Zero-point vibrational energy (Hartree): 0.15792
Internal energy at 0 K (Hartree): -419.243111
Internal energy at 298.15 K (Hartree): -419.233796
Enthalpy at 298.15 K (Hartree): -419.232851
Free energy at 298.15 K (Hartree): -419.277074
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1836.999967032
Atomization energy at 298.15 K (kcal/mol): -1848.040987887
Atomization enthalpy at 298.15 K (kcal/mol): -1858.709268396
Atomization free energy at 298.15 K (kcal/mol): -1708.4409431841