Molecule SMILES: CC1(CCCC#N)CO1
Rotational constants A, B, C (GHz): 4.25212, 0.63827, 0.619
Dipole moment mu (Debye): 5.066
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1818.0859
Zero-point vibrational energy (Hartree): 0.169161
Internal energy at 0 K (Hartree): -403.153521
Internal energy at 298.15 K (Hartree): -403.143547
Enthalpy at 298.15 K (Hartree): -403.142603
Free energy at 298.15 K (Hartree): -403.189556
Heat capacity at 298.15 K (cal/mol K): 35.458
Atomization energy at 0 K (kcal/mol): -1929.3856070661
Atomization energy at 298.15 K (kcal/mol): -1940.9022797431
Atomization enthalpy at 298.15 K (kcal/mol): -1952.164183766
Atomization free energy at 298.15 K (kcal/mol): -1795.7494078991