Molecule SMILES: CC1COC(=O)CN1C
Rotational constants A, B, C (GHz): 2.79322, 1.34468, 0.94742
Dipole moment mu (Debye): 4.6867
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1245.2182
Zero-point vibrational energy (Hartree): 0.171237
Internal energy at 0 K (Hartree): -440.314651
Internal energy at 298.15 K (Hartree): -440.305744
Enthalpy at 298.15 K (Hartree): -440.3048
Free energy at 298.15 K (Hartree): -440.348206
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1893.8202794731
Atomization energy at 298.15 K (kcal/mol): -1906.005876744
Atomization enthalpy at 298.15 K (kcal/mol): -1917.267780767
Atomization free energy at 298.15 K (kcal/mol): -1758.371834314