Molecule SMILES: O=COCC1COC=N1
Rotational constants A, B, C (GHz): 5.53975, 0.76524, 0.70656
Dipole moment mu (Debye): 2.619
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1507.6984
Zero-point vibrational energy (Hartree): 0.124623
Internal energy at 0 K (Hartree): -475.051227
Internal energy at 298.15 K (Hartree): -475.042796
Enthalpy at 298.15 K (Hartree): -475.041852
Free energy at 298.15 K (Hartree): -475.086515
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1592.5287357221
Atomization energy at 298.15 K (kcal/mol): -1601.4581887921
Atomization enthalpy at 298.15 K (kcal/mol): -1610.348108795
Atomization free energy at 298.15 K (kcal/mol): -1484.6536635321