Molecule SMILES: CC1(CCC11CO1)C#N
Rotational constants A, B, C (GHz): 2.21734, 1.48297, 1.40459
Dipole moment mu (Debye): 5.2515
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1063.5894
Zero-point vibrational energy (Hartree): 0.146514
Internal energy at 0 K (Hartree): -401.933707
Internal energy at 298.15 K (Hartree): -401.924998
Enthalpy at 298.15 K (Hartree): -401.924054
Free energy at 298.15 K (Hartree): -401.967025
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1791.7929636541
Atomization energy at 298.15 K (kcal/mol): -1802.3263297281
Atomization enthalpy at 298.15 K (kcal/mol): -1812.402241741
Atomization free energy at 298.15 K (kcal/mol): -1669.8227843061