Molecule SMILES: NC(=O)N1C2C3CC2C13
Rotational constants A, B, C (GHz): 4.45079, 1.23485, 1.13792
Dipole moment mu (Debye): 3.2345
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1091.3003
Zero-point vibrational energy (Hartree): 0.137121
Internal energy at 0 K (Hartree): -417.949191
Internal energy at 298.15 K (Hartree): -417.941836
Enthalpy at 298.15 K (Hartree): -417.940892
Free energy at 298.15 K (Hartree): -417.981265
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1652.905141666
Atomization energy at 298.15 K (kcal/mol): -1663.398974673
Atomization enthalpy at 298.15 K (kcal/mol): -1672.881890681
Atomization free energy at 298.15 K (kcal/mol): -1536.531715089