Molecule SMILES: COC1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.10807, 1.24874, 0.97591
Dipole moment mu (Debye): 2.8051
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1210.2502
Zero-point vibrational energy (Hartree): 0.147742
Internal energy at 0 K (Hartree): -439.072376
Internal energy at 298.15 K (Hartree): -439.064083
Enthalpy at 298.15 K (Hartree): -439.063138
Free energy at 298.15 K (Hartree): -439.10561
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1742.1331564121
Atomization energy at 298.15 K (kcal/mol): -1752.9269387211
Atomization enthalpy at 298.15 K (kcal/mol): -1763.002223225
Atomization free energy at 298.15 K (kcal/mol): -1619.854242636