Molecule SMILES: CC(=O)CCOC=N
Rotational constants A, B, C (GHz): 8.11544, 0.73376, 0.6814
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1594.0486
Zero-point vibrational energy (Hartree): 0.139022
Internal energy at 0 K (Hartree): -401.017295
Internal energy at 298.15 K (Hartree): -401.00758
Enthalpy at 298.15 K (Hartree): -401.006636
Free energy at 298.15 K (Hartree): -401.054204
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1611.4173841311
Atomization energy at 298.15 K (kcal/mol): -1620.429668389
Atomization enthalpy at 298.15 K (kcal/mol): -1629.913211906
Atomization free energy at 298.15 K (kcal/mol): -1500.571684335