Molecule SMILES: CC(N=C1CCO1)C#N
Rotational constants A, B, C (GHz): 2.84057, 1.18792, 1.03371
Dipole moment mu (Debye): 4.6507
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1218.9171
Zero-point vibrational energy (Hartree): 0.135588
Internal energy at 0 K (Hartree): -418.014106
Internal energy at 298.15 K (Hartree): -418.005181
Enthalpy at 298.15 K (Hartree): -418.004237
Free energy at 298.15 K (Hartree): -418.04846
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1693.6398884011
Atomization energy at 298.15 K (kcal/mol): -1703.1485322781
Atomization enthalpy at 298.15 K (kcal/mol): -1712.631448286
Atomization free energy at 298.15 K (kcal/mol): -1578.697182344