Molecule SMILES: CCC1N=COC1C#N
Rotational constants A, B, C (GHz): 2.17227, 1.55304, 0.99459
Dipole moment mu (Debye): 2.7948
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1184.8793
Zero-point vibrational energy (Hartree): 0.13649
Internal energy at 0 K (Hartree): -418.033705
Internal energy at 298.15 K (Hartree): -418.025104
Enthalpy at 298.15 K (Hartree): -418.02416
Free energy at 298.15 K (Hartree): -418.067905
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1705.938437292
Atomization energy at 298.15 K (kcal/mol): -1715.650394085
Atomization enthalpy at 298.15 K (kcal/mol): -1725.133310093
Atomization free energy at 298.15 K (kcal/mol): -1590.899094849