Molecule SMILES: CCC1C=CCC1C#N
Rotational constants A, B, C (GHz): 1.99466, 1.53135, 0.95015
Dipole moment mu (Debye): 3.9443
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1270.8498
Zero-point vibrational energy (Hartree): 0.171875
Internal energy at 0 K (Hartree): -366.04759
Internal energy at 298.15 K (Hartree): -366.038626
Enthalpy at 298.15 K (Hartree): -366.037682
Free energy at 298.15 K (Hartree): -366.081633
Heat capacity at 298.15 K (cal/mol K): 33.341
Atomization energy at 0 K (kcal/mol): -1999.5888039501
Atomization energy at 298.15 K (kcal/mol): -2011.7398882261
Atomization enthalpy at 298.15 K (kcal/mol): -2023.001792249
Atomization free energy at 298.15 K (kcal/mol): -1864.9586305271