Molecule SMILES: COCC#CCOC=N
Rotational constants A, B, C (GHz): 3.64666, 0.55087, 0.49738
Dipole moment mu (Debye): 3.773
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 2186.3802
Zero-point vibrational energy (Hartree): 0.14462
Internal energy at 0 K (Hartree): -439.026917
Internal energy at 298.15 K (Hartree): -439.016285
Enthalpy at 298.15 K (Hartree): -439.015341
Free energy at 298.15 K (Hartree): -439.065413
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1713.6072247811
Atomization energy at 298.15 K (kcal/mol): -1722.933263539
Atomization enthalpy at 298.15 K (kcal/mol): -1733.009175552
Atomization free energy at 298.15 K (kcal/mol): -1594.630263363