Molecule SMILES: C1COCC(=C1)CC#N
Rotational constants A, B, C (GHz): 3.68538, 0.98878, 0.86067
Dipole moment mu (Debye): 4.672
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1344.9567
Zero-point vibrational energy (Hartree): 0.148843
Internal energy at 0 K (Hartree): -401.970597
Internal energy at 298.15 K (Hartree): -401.962256
Enthalpy at 298.15 K (Hartree): -401.961312
Free energy at 298.15 K (Hartree): -402.004248
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1814.941770664
Atomization energy at 298.15 K (kcal/mol): -1825.7060600501
Atomization enthalpy at 298.15 K (kcal/mol): -1835.781972063
Atomization free energy at 298.15 K (kcal/mol): -1693.1805518131