Molecule SMILES: CNC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 4.08273, 1.1045, 1.01446
Dipole moment mu (Debye): 3.3029
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1243.4947
Zero-point vibrational energy (Hartree): 0.15999
Internal energy at 0 K (Hartree): -419.170407
Internal energy at 298.15 K (Hartree): -419.161809
Enthalpy at 298.15 K (Hartree): -419.160865
Free energy at 298.15 K (Hartree): -419.204289
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1791.377552696
Atomization energy at 298.15 K (kcal/mol): -1802.868497504
Atomization enthalpy at 298.15 K (kcal/mol): -1813.537405522
Atomization free energy at 298.15 K (kcal/mol): -1662.767700619