Molecule SMILES: CC1CC=CCC1C#N
Rotational constants A, B, C (GHz): 1.97992, 1.67944, 1.25197
Dipole moment mu (Debye): 3.8864
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1120.9864
Zero-point vibrational energy (Hartree): 0.172514
Internal energy at 0 K (Hartree): -366.054831
Internal energy at 298.15 K (Hartree): -366.046231
Enthalpy at 298.15 K (Hartree): -366.045287
Free energy at 298.15 K (Hartree): -366.087854
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -2004.132596619
Atomization energy at 298.15 K (kcal/mol): -2016.5120941711
Atomization enthalpy at 298.15 K (kcal/mol): -2027.773998194
Atomization free energy at 298.15 K (kcal/mol): -1868.8623640161