Molecule SMILES: COCC1CN1CC#N
Rotational constants A, B, C (GHz): 2.85017, 0.93229, 0.78321
Dipole moment mu (Debye): 6.0057
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1484.6588
Zero-point vibrational energy (Hartree): 0.157962
Internal energy at 0 K (Hartree): -419.167832
Internal energy at 298.15 K (Hartree): -419.15811
Enthalpy at 298.15 K (Hartree): -419.157166
Free energy at 298.15 K (Hartree): -419.203446
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1789.761717021
Atomization energy at 298.15 K (kcal/mol): -1800.547341713
Atomization enthalpy at 298.15 K (kcal/mol): -1811.216249731
Atomization free energy at 298.15 K (kcal/mol): -1662.2387105321