Molecule SMILES: CCOC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.93434, 0.94024, 0.81845
Dipole moment mu (Debye): 3.0202
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1430.9202
Zero-point vibrational energy (Hartree): 0.147416
Internal energy at 0 K (Hartree): -439.107455
Internal energy at 298.15 K (Hartree): -439.098769
Enthalpy at 298.15 K (Hartree): -439.097824
Free energy at 298.15 K (Hartree): -439.141732
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1764.1455446231
Atomization energy at 298.15 K (kcal/mol): -1774.692715895
Atomization enthalpy at 298.15 K (kcal/mol): -1784.768000399
Atomization free energy at 298.15 K (kcal/mol): -1642.521122734