Molecule SMILES: CC(=O)C1CCOC1=N
Rotational constants A, B, C (GHz): 2.36728, 1.59704, 1.13333
Dipole moment mu (Debye): 1.8475
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1110.9763
Zero-point vibrational energy (Hartree): 0.147877
Internal energy at 0 K (Hartree): -439.132728
Internal energy at 298.15 K (Hartree): -439.124072
Enthalpy at 298.15 K (Hartree): -439.123128
Free energy at 298.15 K (Hartree): -439.166577
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1780.0045795801
Atomization energy at 298.15 K (kcal/mol): -1790.5705761221
Atomization enthalpy at 298.15 K (kcal/mol): -1800.646488135
Atomization free energy at 298.15 K (kcal/mol): -1658.111583839