Molecule SMILES: CN1C(CO)C1(C)C=O
Rotational constants A, B, C (GHz): 2.79606, 1.01006, 0.93476
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1348.0261
Zero-point vibrational energy (Hartree): 0.167248
Internal energy at 0 K (Hartree): -440.256298
Internal energy at 298.15 K (Hartree): -440.245598
Enthalpy at 298.15 K (Hartree): -440.244654
Free energy at 298.15 K (Hartree): -440.292585
Heat capacity at 298.15 K (cal/mol K): 37.414
Atomization energy at 0 K (kcal/mol): -1857.2032467961
Atomization energy at 298.15 K (kcal/mol): -1868.26372043
Atomization enthalpy at 298.15 K (kcal/mol): -1879.525624453
Atomization free energy at 298.15 K (kcal/mol): -1723.469156225