Molecule SMILES: CC1(CCC#N)CCO1
Rotational constants A, B, C (GHz): 3.4801, 0.8476, 0.79001
Dipole moment mu (Debye): 4.7834
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1499.1993
Zero-point vibrational energy (Hartree): 0.169961
Internal energy at 0 K (Hartree): -403.15698
Internal energy at 298.15 K (Hartree): -403.147389
Enthalpy at 298.15 K (Hartree): -403.146445
Free energy at 298.15 K (Hartree): -403.192298
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1931.556160697
Atomization energy at 298.15 K (kcal/mol): -1943.313169321
Atomization enthalpy at 298.15 K (kcal/mol): -1954.575073344
Atomization free energy at 298.15 K (kcal/mol): -1797.4700375771