Molecule SMILES: CC(=N)OC1CC1C#N
Rotational constants A, B, C (GHz): 2.45995, 1.23596, 1.03135
Dipole moment mu (Debye): 4.6625
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1223.7236
Zero-point vibrational energy (Hartree): 0.134635
Internal energy at 0 K (Hartree): -418.012976
Internal energy at 298.15 K (Hartree): -418.003837
Enthalpy at 298.15 K (Hartree): -418.002893
Free energy at 298.15 K (Hartree): -418.047739
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1692.930803231
Atomization energy at 298.15 K (kcal/mol): -1702.305160182
Atomization enthalpy at 298.15 K (kcal/mol): -1711.78807619
Atomization free energy at 298.15 K (kcal/mol): -1578.244748355