Molecule SMILES: CC1C2NC(=O)NC12
Rotational constants A, B, C (GHz): 3.65436, 1.85834, 1.76039
Dipole moment mu (Debye): 3.9197
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 817.0171
Zero-point vibrational energy (Hartree): 0.132637
Internal energy at 0 K (Hartree): -379.955651
Internal energy at 298.15 K (Hartree): -379.948463
Enthalpy at 298.15 K (Hartree): -379.947519
Free energy at 298.15 K (Hartree): -379.986924
Heat capacity at 298.15 K (cal/mol K): 27.445
Atomization energy at 0 K (kcal/mol): -1560.806900754
Atomization energy at 298.15 K (kcal/mol): -1570.516347511
Atomization enthalpy at 298.15 K (kcal/mol): -1579.406895023
Atomization free energy at 298.15 K (kcal/mol): -1453.057957873