Molecule SMILES: CC1CCC(C)C1C#N
Rotational constants A, B, C (GHz): 2.07951, 1.54249, 1.11106
Dipole moment mu (Debye): 3.9243
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.3048
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1218.0611
Zero-point vibrational energy (Hartree): 0.195088
Internal energy at 0 K (Hartree): -367.258738
Internal energy at 298.15 K (Hartree): -367.249199
Enthalpy at 298.15 K (Hartree): -367.248255
Free energy at 298.15 K (Hartree): -367.293033
Heat capacity at 298.15 K (cal/mol K): 35.684
Atomization energy at 0 K (kcal/mol): -2131.7434543681
Atomization energy at 298.15 K (kcal/mol): -2145.3108264571
Atomization enthalpy at 298.15 K (kcal/mol): -2157.75872249
Atomization free energy at 298.15 K (kcal/mol): -1983.9004514411