Molecule SMILES: CC1C(C)C1CCC#N
Rotational constants A, B, C (GHz): 3.02877, 0.77063, 0.72288
Dipole moment mu (Debye): 4.3349
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1662.6785
Zero-point vibrational energy (Hartree): 0.193214
Internal energy at 0 K (Hartree): -367.225509
Internal energy at 298.15 K (Hartree): -367.215084
Enthalpy at 298.15 K (Hartree): -367.21414
Free energy at 298.15 K (Hartree): -367.261637
Heat capacity at 298.15 K (cal/mol K): 37.45
Atomization energy at 0 K (kcal/mol): -2110.891957807
Atomization energy at 298.15 K (kcal/mol): -2123.9033569221
Atomization enthalpy at 298.15 K (kcal/mol): -2136.351252955
Atomization free energy at 298.15 K (kcal/mol): -1964.1991788771