Molecule SMILES: CCC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.09427, 1.46514, 1.06523
Dipole moment mu (Debye): 4.1411
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1219.2374
Zero-point vibrational energy (Hartree): 0.171505
Internal energy at 0 K (Hartree): -403.172867
Internal energy at 298.15 K (Hartree): -403.163578
Enthalpy at 298.15 K (Hartree): -403.162633
Free energy at 298.15 K (Hartree): -403.207716
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1941.5253961801
Atomization energy at 298.15 K (kcal/mol): -1953.471912522
Atomization enthalpy at 298.15 K (kcal/mol): -1964.733189036
Atomization free energy at 298.15 K (kcal/mol): -1807.1449713391