Molecule SMILES: COCC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.18476, 1.13048, 0.88044
Dipole moment mu (Debye): 2.2241
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1303.8677
Zero-point vibrational energy (Hartree): 0.147633
Internal energy at 0 K (Hartree): -439.094237
Internal energy at 298.15 K (Hartree): -439.085546
Enthalpy at 298.15 K (Hartree): -439.084601
Free energy at 298.15 K (Hartree): -439.128496
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1755.8511306611
Atomization energy at 298.15 K (kcal/mol): -1766.3951643881
Atomization enthalpy at 298.15 K (kcal/mol): -1776.4704488921
Atomization free energy at 298.15 K (kcal/mol): -1634.21541361