Molecule SMILES: COC1CN(C)C1=O
Rotational constants A, B, C (GHz): 4.0122, 1.48036, 1.16163
Dipole moment mu (Debye): 2.6648
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1048.7931
Zero-point vibrational energy (Hartree): 0.141189
Internal energy at 0 K (Hartree): -401.005462
Internal energy at 298.15 K (Hartree): -400.99672
Enthalpy at 298.15 K (Hartree): -400.995776
Free energy at 298.15 K (Hartree): -401.039124
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1603.9920701341
Atomization energy at 298.15 K (kcal/mol): -1613.614920649
Atomization enthalpy at 298.15 K (kcal/mol): -1623.098464166
Atomization free energy at 298.15 K (kcal/mol): -1491.1088486151