Molecule SMILES: COC(=O)C1CN2CC12
Rotational constants A, B, C (GHz): 4.11793, 1.01091, 1.00113
Dipole moment mu (Debye): 2.3564
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1263.0689
Zero-point vibrational energy (Hartree): 0.14771
Internal energy at 0 K (Hartree): -439.065011
Internal energy at 298.15 K (Hartree): -439.056415
Enthalpy at 298.15 K (Hartree): -439.055471
Free energy at 298.15 K (Hartree): -439.099449
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1737.5115526271
Atomization energy at 298.15 K (kcal/mol): -1748.1151997091
Atomization enthalpy at 298.15 K (kcal/mol): -1758.191111722
Atomization free energy at 298.15 K (kcal/mol): -1615.988159687