Molecule SMILES: COC1CN(C1)C=O
Rotational constants A, B, C (GHz): 7.27236, 1.00471, 0.93361
Dipole moment mu (Debye): 4.8966
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1228.0225
Zero-point vibrational energy (Hartree): 0.141236
Internal energy at 0 K (Hartree): -400.993126
Internal energy at 298.15 K (Hartree): -400.984576
Enthalpy at 298.15 K (Hartree): -400.983632
Free energy at 298.15 K (Hartree): -401.027708
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1596.2511191101
Atomization energy at 298.15 K (kcal/mol): -1605.994451353
Atomization enthalpy at 298.15 K (kcal/mol): -1615.47799487
Atomization free energy at 298.15 K (kcal/mol): -1483.945205871