Molecule SMILES: CC(=O)C1COC1=N
Rotational constants A, B, C (GHz): 3.2459, 1.83132, 1.31684
Dipole moment mu (Debye): 1.9765
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 919.6265
Zero-point vibrational energy (Hartree): 0.117767
Internal energy at 0 K (Hartree): -399.817439
Internal energy at 298.15 K (Hartree): -399.809606
Enthalpy at 298.15 K (Hartree): -399.808662
Free energy at 298.15 K (Hartree): -399.850237
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1486.348565341
Atomization energy at 298.15 K (kcal/mol): -1494.764716049
Atomization enthalpy at 298.15 K (kcal/mol): -1503.062267556
Atomization free energy at 298.15 K (kcal/mol): -1386.294137818