Molecule SMILES: CC1C(CO)C1OC=N
Rotational constants A, B, C (GHz): 2.11882, 1.34072, 1.00056
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1268.4825
Zero-point vibrational energy (Hartree): 0.169525
Internal energy at 0 K (Hartree): -440.257396
Internal energy at 298.15 K (Hartree): -440.24735
Enthalpy at 298.15 K (Hartree): -440.246405
Free energy at 298.15 K (Hartree): -440.293062
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1857.8922516781
Atomization energy at 298.15 K (kcal/mol): -1869.363116198
Atomization enthalpy at 298.15 K (kcal/mol): -1880.624392712
Atomization free energy at 298.15 K (kcal/mol): -1723.7684780181