Molecule SMILES: COC1(C)CNC(=O)C1
Rotational constants A, B, C (GHz): 3.51235, 1.05831, 1.01829
Dipole moment mu (Debye): 4.3313
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1261.8655
Zero-point vibrational energy (Hartree): 0.170457
Internal energy at 0 K (Hartree): -440.325945
Internal energy at 298.15 K (Hartree): -440.316649
Enthalpy at 298.15 K (Hartree): -440.315705
Free energy at 298.15 K (Hartree): -440.359902
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1900.907366119
Atomization energy at 298.15 K (kcal/mol): -1912.8488623891
Atomization enthalpy at 298.15 K (kcal/mol): -1924.110766412
Atomization free energy at 298.15 K (kcal/mol): -1765.711179578