Molecule SMILES: ON=C1COCC1C#N
Rotational constants A, B, C (GHz): 2.34305, 1.40792, 1.01581
Dipole moment mu (Debye): 4.1584
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1146.928
Zero-point vibrational energy (Hartree): 0.112664
Internal energy at 0 K (Hartree): -453.910821
Internal energy at 298.15 K (Hartree): -453.902615
Enthalpy at 298.15 K (Hartree): -453.901671
Free energy at 298.15 K (Hartree): -453.944158
Heat capacity at 298.15 K (cal/mol K): 29.63
Atomization energy at 0 K (kcal/mol): -1492.494388487
Atomization energy at 298.15 K (kcal/mol): -1500.6764783381
Atomization enthalpy at 298.15 K (kcal/mol): -1508.973402336
Atomization free energy at 298.15 K (kcal/mol): -1390.028443877