Molecule SMILES: CCC(=O)CCOC=N
Rotational constants A, B, C (GHz): 7.7438, 0.51711, 0.49058
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 2209.9197
Zero-point vibrational energy (Hartree): 0.167541
Internal energy at 0 K (Hartree): -440.306509
Internal energy at 298.15 K (Hartree): -440.295452
Enthalpy at 298.15 K (Hartree): -440.294508
Free energy at 298.15 K (Hartree): -440.345692
Heat capacity at 298.15 K (cal/mol K): 36.454
Atomization energy at 0 K (kcal/mol): -1888.7111011951
Atomization energy at 298.15 K (kcal/mol): -1899.547554116
Atomization enthalpy at 298.15 K (kcal/mol): -1910.809458139
Atomization free energy at 298.15 K (kcal/mol): -1756.794276688