Molecule SMILES: C1COCC=C1CC#N
Rotational constants A, B, C (GHz): 3.72775, 0.97483, 0.8544
Dipole moment mu (Debye): 2.9881
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1345.3202
Zero-point vibrational energy (Hartree): 0.148859
Internal energy at 0 K (Hartree): -401.971659
Internal energy at 298.15 K (Hartree): -401.963336
Enthalpy at 298.15 K (Hartree): -401.962392
Free energy at 298.15 K (Hartree): -402.00528
Heat capacity at 298.15 K (cal/mol K): 30.781
Atomization energy at 0 K (kcal/mol): -1815.608185222
Atomization energy at 298.15 K (kcal/mol): -1826.3837697701
Atomization enthalpy at 298.15 K (kcal/mol): -1836.459681783
Atomization free energy at 298.15 K (kcal/mol): -1693.8281411011