Molecule SMILES: OC1C2CC1NC(=O)N2
Rotational constants A, B, C (GHz): 3.87491, 1.29439, 1.20112
Dipole moment mu (Debye): 3.6738
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1043.3463
Zero-point vibrational energy (Hartree): 0.13847
Internal energy at 0 K (Hartree): -455.16591
Internal energy at 298.15 K (Hartree): -455.158359
Enthalpy at 298.15 K (Hartree): -455.157415
Free energy at 298.15 K (Hartree): -455.197485
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1652.2224118741
Atomization energy at 298.15 K (kcal/mol): -1662.592625608
Atomization enthalpy at 298.15 K (kcal/mol): -1672.075541616
Atomization free energy at 298.15 K (kcal/mol): -1535.279834634