Molecule SMILES: CC1C2NC(=O)NC12C
Rotational constants A, B, C (GHz): 2.4193, 1.56251, 1.27907
Dipole moment mu (Debye): 4.0003
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1080.378
Zero-point vibrational energy (Hartree): 0.160004
Internal energy at 0 K (Hartree): -419.251144
Internal energy at 298.15 K (Hartree): -419.24236
Enthalpy at 298.15 K (Hartree): -419.241416
Free energy at 298.15 K (Hartree): -419.284109
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1842.0407468291
Atomization energy at 298.15 K (kcal/mol): -1853.4149749631
Atomization enthalpy at 298.15 K (kcal/mol): -1864.083882981
Atomization free energy at 298.15 K (kcal/mol): -1712.855468999