Molecule SMILES: CC1(C)C2NC(=O)NC12
Rotational constants A, B, C (GHz): 3.56615, 1.23342, 1.18892
Dipole moment mu (Debye): 3.9697
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1124.1633
Zero-point vibrational energy (Hartree): 0.160063
Internal energy at 0 K (Hartree): -419.248322
Internal energy at 298.15 K (Hartree): -419.239614
Enthalpy at 298.15 K (Hartree): -419.23867
Free energy at 298.15 K (Hartree): -419.281175
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1840.269916431
Atomization energy at 298.15 K (kcal/mol): -1851.6918352491
Atomization enthalpy at 298.15 K (kcal/mol): -1862.3607432671
Atomization free energy at 298.15 K (kcal/mol): -1711.0143575931