Molecule SMILES: CCC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 3.86898, 1.01708, 0.8838
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1335.9144
Zero-point vibrational energy (Hartree): 0.147262
Internal energy at 0 K (Hartree): -439.121145
Internal energy at 298.15 K (Hartree): -439.112153
Enthalpy at 298.15 K (Hartree): -439.111208
Free energy at 298.15 K (Hartree): -439.156824
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1772.7361428331
Atomization energy at 298.15 K (kcal/mol): -1783.091296351
Atomization enthalpy at 298.15 K (kcal/mol): -1793.166580855
Atomization free energy at 298.15 K (kcal/mol): -1651.991488562