Molecule SMILES: OCC#CCOC=N
Rotational constants A, B, C (GHz): 4.28304, 0.79955, 0.70871
Dipole moment mu (Debye): 3.8478
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1535.2967
Zero-point vibrational energy (Hartree): 0.11654
Internal energy at 0 K (Hartree): -399.745686
Internal energy at 298.15 K (Hartree): -399.736331
Enthalpy at 298.15 K (Hartree): -399.735387
Free energy at 298.15 K (Hartree): -399.781933
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1441.322912064
Atomization energy at 298.15 K (kcal/mol): -1448.7839940741
Atomization enthalpy at 298.15 K (kcal/mol): -1457.081545581
Atomization free energy at 298.15 K (kcal/mol): -1343.4327630821