Molecule SMILES: CC1(C=O)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.12205, 1.08613, 1.04862
Dipole moment mu (Debye): 1.9121
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1156.9004
Zero-point vibrational energy (Hartree): 0.122481
Internal energy at 0 K (Hartree): -437.863838
Internal energy at 298.15 K (Hartree): -437.855566
Enthalpy at 298.15 K (Hartree): -437.854622
Free energy at 298.15 K (Hartree): -437.896804
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1611.6163044841
Atomization energy at 298.15 K (kcal/mol): -1620.646158994
Atomization enthalpy at 298.15 K (kcal/mol): -1629.536078997
Atomization free energy at 298.15 K (kcal/mol): -1502.540180068