Molecule SMILES: CN(C1CC1)C(=O)OC
Rotational constants A, B, C (GHz): 3.86034, 0.96621, 0.83099
Dipole moment mu (Debye): 2.2503
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1435.5626
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -440.301239
Internal energy at 298.15 K (Hartree): -440.291123
Enthalpy at 298.15 K (Hartree): -440.290179
Free energy at 298.15 K (Hartree): -440.337253
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -1885.404128765
Atomization energy at 298.15 K (kcal/mol): -1896.831067655
Atomization enthalpy at 298.15 K (kcal/mol): -1908.092971678
Atomization free energy at 298.15 K (kcal/mol): -1751.498728237