Molecule SMILES: CN(C)C1CN(C)C1=O
Rotational constants A, B, C (GHz): 2.97335, 1.12554, 1.00471
Dipole moment mu (Debye): 2.8161
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1309.8734
Zero-point vibrational energy (Hartree): 0.181669
Internal energy at 0 K (Hartree): -420.411378
Internal energy at 298.15 K (Hartree): -420.40123
Enthalpy at 298.15 K (Hartree): -420.400285
Free energy at 298.15 K (Hartree): -420.446683
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1942.246404021
Atomization energy at 298.15 K (kcal/mol): -1954.541815367
Atomization enthalpy at 298.15 K (kcal/mol): -1966.396087886
Atomization free energy at 298.15 K (kcal/mol): -1801.158535479