Molecule SMILES: CCC1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.0619, 1.63467, 1.10107
Dipole moment mu (Debye): 4.1057
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1174.2342
Zero-point vibrational energy (Hartree): 0.171533
Internal energy at 0 K (Hartree): -366.005128
Internal energy at 298.15 K (Hartree): -365.996363
Enthalpy at 298.15 K (Hartree): -365.995419
Free energy at 298.15 K (Hartree): -366.038642
Heat capacity at 298.15 K (cal/mol K): 33.128
Atomization energy at 0 K (kcal/mol): -1972.9435167921
Atomization energy at 298.15 K (kcal/mol): -1985.2194753591
Atomization enthalpy at 298.15 K (kcal/mol): -1996.481379382
Atomization free energy at 298.15 K (kcal/mol): -1837.9813911081