Molecule SMILES: COC(=O)CC1NC1C
Rotational constants A, B, C (GHz): 4.29322, 0.7488, 0.6902
Dipole moment mu (Debye): 1.1627
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1690.1551
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -440.296458
Internal energy at 298.15 K (Hartree): -440.286202
Enthalpy at 298.15 K (Hartree): -440.285258
Free energy at 298.15 K (Hartree): -440.333472
Heat capacity at 298.15 K (cal/mol K): 35.501
Atomization energy at 0 K (kcal/mol): -1882.404008236
Atomization energy at 298.15 K (kcal/mol): -1893.743095866
Atomization enthalpy at 298.15 K (kcal/mol): -1905.004999889
Atomization free energy at 298.15 K (kcal/mol): -1749.126116708