Molecule SMILES: CC1(CC(=O)C(=N1)N)C
Rotational constants A, B, C (GHz): 2.70944, 1.31502, 1.10036
Dipole moment mu (Debye): 0.8278
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1183.9661
Zero-point vibrational energy (Hartree): 0.158534
Internal energy at 0 K (Hartree): -419.263422
Internal energy at 298.15 K (Hartree): -419.254213
Enthalpy at 298.15 K (Hartree): -419.253269
Free energy at 298.15 K (Hartree): -419.297173
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -1849.7453023311
Atomization energy at 298.15 K (kcal/mol): -1860.8528391401
Atomization enthalpy at 298.15 K (kcal/mol): -1871.521747158
Atomization free energy at 298.15 K (kcal/mol): -1721.053246575