Molecule SMILES: COCCNC(C)C#N
Rotational constants A, B, C (GHz): 3.11974, 0.67672, 0.63092
Dipole moment mu (Debye): 4.7823
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1855.2702
Zero-point vibrational energy (Hartree): 0.18089
Internal energy at 0 K (Hartree): -420.398518
Internal energy at 298.15 K (Hartree): -420.387666
Enthalpy at 298.15 K (Hartree): -420.386722
Free energy at 298.15 K (Hartree): -420.435848
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -1934.1766382811
Atomization energy at 298.15 K (kcal/mol): -1946.030283291
Atomization enthalpy at 298.15 K (kcal/mol): -1957.885183319
Atomization free energy at 298.15 K (kcal/mol): -1794.359475464