Molecule SMILES: C1CC1(CNC(=O)N)O
Rotational constants A, B, C (GHz): 3.9144, 0.79386, 0.7766
Dipole moment mu (Debye): 3.8945
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1533.0273
Zero-point vibrational energy (Hartree): 0.158759
Internal energy at 0 K (Hartree): -456.366617
Internal energy at 298.15 K (Hartree): -456.356953
Enthalpy at 298.15 K (Hartree): -456.356009
Free energy at 298.15 K (Hartree): -456.401924
Heat capacity at 298.15 K (cal/mol K): 36.077
Atomization energy at 0 K (kcal/mol): -1777.825240823
Atomization energy at 298.15 K (kcal/mol): -1788.646633528
Atomization enthalpy at 298.15 K (kcal/mol): -1799.315541546
Atomization free energy at 298.15 K (kcal/mol): -1649.853565399