Molecule SMILES: CN1C2CC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.77438, 1.60182, 1.30651
Dipole moment mu (Debye): 4.9226
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1023.8908
Zero-point vibrational energy (Hartree): 0.14921
Internal energy at 0 K (Hartree): -439.08728
Internal energy at 298.15 K (Hartree): -439.079709
Enthalpy at 298.15 K (Hartree): -439.078765
Free energy at 298.15 K (Hartree): -439.119137
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1751.4855505481
Atomization energy at 298.15 K (kcal/mol): -1762.732394355
Atomization enthalpy at 298.15 K (kcal/mol): -1772.808306368
Atomization free energy at 298.15 K (kcal/mol): -1628.3425568791