Molecule SMILES: COC1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.86431, 1.36111, 1.09769
Dipole moment mu (Debye): 4.1515
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1140.4285
Zero-point vibrational energy (Hartree): 0.147632
Internal energy at 0 K (Hartree): -439.077793
Internal energy at 298.15 K (Hartree): -439.069525
Enthalpy at 298.15 K (Hartree): -439.068581
Free energy at 298.15 K (Hartree): -439.111289
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1745.5323726651
Atomization energy at 298.15 K (kcal/mol): -1756.3418426991
Atomization enthalpy at 298.15 K (kcal/mol): -1766.417754712
Atomization free energy at 298.15 K (kcal/mol): -1623.417866247