Molecule SMILES: C1CC=C(C1)CC#N
Rotational constants A, B, C (GHz): 4.78371, 1.22058, 1.08397
Dipole moment mu (Debye): 3.978
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1104.903
Zero-point vibrational energy (Hartree): 0.143654
Internal energy at 0 K (Hartree): -326.762547
Internal energy at 298.15 K (Hartree): -326.754873
Enthalpy at 298.15 K (Hartree): -326.753929
Free energy at 298.15 K (Hartree): -326.795211
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1724.912426925
Atomization energy at 298.15 K (kcal/mol): -1735.20671207
Atomization enthalpy at 298.15 K (kcal/mol): -1744.690255587
Atomization free energy at 298.15 K (kcal/mol): -1611.914998768