Molecule SMILES: CC(=O)C12CC1OC=N2
Rotational constants A, B, C (GHz): 3.2638, 1.46076, 1.15667
Dipole moment mu (Debye): 1.8373
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1048.0449
Zero-point vibrational energy (Hartree): 0.123684
Internal energy at 0 K (Hartree): -437.903812
Internal energy at 298.15 K (Hartree): -437.895935
Enthalpy at 298.15 K (Hartree): -437.894991
Free energy at 298.15 K (Hartree): -437.936621
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1636.7003492501
Atomization energy at 298.15 K (kcal/mol): -1645.978069815
Atomization enthalpy at 298.15 K (kcal/mol): -1654.867989818
Atomization free energy at 298.15 K (kcal/mol): -1527.525705921