Molecule SMILES: CC(O)C1OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.4544, 1.13018, 0.90073
Dipole moment mu (Debye): 3.2028
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1281.1944
Zero-point vibrational energy (Hartree): 0.147262
Internal energy at 0 K (Hartree): -439.106873
Internal energy at 298.15 K (Hartree): -439.098132
Enthalpy at 298.15 K (Hartree): -439.097187
Free energy at 298.15 K (Hartree): -439.140463
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1763.7803343851
Atomization energy at 298.15 K (kcal/mol): -1774.2929926621
Atomization enthalpy at 298.15 K (kcal/mol): -1784.3682771661
Atomization free energy at 298.15 K (kcal/mol): -1641.724813813