Molecule SMILES: OCC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.06407, 1.39307, 0.98596
Dipole moment mu (Debye): 2.9142
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1255.907
Zero-point vibrational energy (Hartree): 0.172142
Internal energy at 0 K (Hartree): -403.176362
Internal energy at 298.15 K (Hartree): -403.167001
Enthalpy at 298.15 K (Hartree): -403.166057
Free energy at 298.15 K (Hartree): -403.212077
Heat capacity at 298.15 K (cal/mol K): 33.657
Atomization energy at 0 K (kcal/mol): -1943.718540135
Atomization energy at 298.15 K (kcal/mol): -1955.6198758291
Atomization enthalpy at 298.15 K (kcal/mol): -1966.881779852
Atomization free energy at 298.15 K (kcal/mol): -1809.8815380881