Molecule SMILES: C1CC1(C(=O)NC=O)N
Rotational constants A, B, C (GHz): 3.43004, 1.06765, 0.87414
Dipole moment mu (Debye): 4.8192
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1301.1665
Zero-point vibrational energy (Hartree): 0.135253
Internal energy at 0 K (Hartree): -455.171287
Internal energy at 298.15 K (Hartree): -455.161983
Enthalpy at 298.15 K (Hartree): -455.161039
Free energy at 298.15 K (Hartree): -455.206215
Heat capacity at 298.15 K (cal/mol K): 33.314
Atomization energy at 0 K (kcal/mol): -1655.5965277671
Atomization energy at 298.15 K (kcal/mol): -1664.8667182241
Atomization enthalpy at 298.15 K (kcal/mol): -1674.349634232
Atomization free energy at 298.15 K (kcal/mol): -1540.757988204