Molecule SMILES: CC1C2C(C)NC(=O)N12
Rotational constants A, B, C (GHz): 2.27879, 1.69917, 1.33012
Dipole moment mu (Debye): 4.8744
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1051.7647
Zero-point vibrational energy (Hartree): 0.160255
Internal energy at 0 K (Hartree): -419.23261
Internal energy at 298.15 K (Hartree): -419.224071
Enthalpy at 298.15 K (Hartree): -419.223127
Free energy at 298.15 K (Hartree): -419.265491
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1830.4104950231
Atomization energy at 298.15 K (kcal/mol): -1841.9384628621
Atomization enthalpy at 298.15 K (kcal/mol): -1852.60737088
Atomization free energy at 298.15 K (kcal/mol): -1701.172506437