Molecule SMILES: O=CN1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.22077, 1.14416, 1.04374
Dipole moment mu (Debye): 2.4184
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1135.5449
Zero-point vibrational energy (Hartree): 0.123342
Internal energy at 0 K (Hartree): -437.790453
Internal energy at 298.15 K (Hartree): -437.782956
Enthalpy at 298.15 K (Hartree): -437.782012
Free energy at 298.15 K (Hartree): -437.8228
Heat capacity at 298.15 K (cal/mol K): 28.28
Atomization energy at 0 K (kcal/mol): -1565.5665565191
Atomization energy at 298.15 K (kcal/mol): -1575.082730504
Atomization enthalpy at 298.15 K (kcal/mol): -1583.972650507
Atomization free energy at 298.15 K (kcal/mol): -1456.102004032