Molecule SMILES: COC(C=O)C1(C)CN1
Rotational constants A, B, C (GHz): 1.93439, 1.51433, 1.01009
Dipole moment mu (Debye): 2.3288
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1248.0921
Zero-point vibrational energy (Hartree): 0.168089
Internal energy at 0 K (Hartree): -440.254999
Internal energy at 298.15 K (Hartree): -440.244861
Enthalpy at 298.15 K (Hartree): -440.243917
Free energy at 298.15 K (Hartree): -440.290391
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1856.3881126051
Atomization energy at 298.15 K (kcal/mol): -1867.8012462971
Atomization enthalpy at 298.15 K (kcal/mol): -1879.06315032
Atomization free energy at 298.15 K (kcal/mol): -1722.092401479