Molecule SMILES: COC(=O)C1CC2CN12
Rotational constants A, B, C (GHz): 3.99717, 1.05015, 1.04538
Dipole moment mu (Debye): 0.8582
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1233.41
Zero-point vibrational energy (Hartree): 0.147607
Internal energy at 0 K (Hartree): -439.063799
Internal energy at 298.15 K (Hartree): -439.055213
Enthalpy at 298.15 K (Hartree): -439.054268
Free energy at 298.15 K (Hartree): -439.097973
Heat capacity at 298.15 K (cal/mol K): 31.013
Atomization energy at 0 K (kcal/mol): -1736.7510117191
Atomization energy at 298.15 K (kcal/mol): -1747.360933891
Atomization enthalpy at 298.15 K (kcal/mol): -1757.436218395
Atomization free energy at 298.15 K (kcal/mol): -1615.0619564031