Molecule SMILES: CN(C)C1C2OC1C2=O
Rotational constants A, B, C (GHz): 3.80943, 1.06663, 1.01356
Dipole moment mu (Debye): 3.3297
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1235.6237
Zero-point vibrational energy (Hartree): 0.145292
Internal energy at 0 K (Hartree): -438.99632
Internal energy at 298.15 K (Hartree): -438.987651
Enthalpy at 298.15 K (Hartree): -438.986707
Free energy at 298.15 K (Hartree): -439.029828
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1694.4073319081
Atomization energy at 298.15 K (kcal/mol): -1704.9651708331
Atomization enthalpy at 298.15 K (kcal/mol): -1715.041082846
Atomization free energy at 298.15 K (kcal/mol): -1572.300355598