Molecule SMILES: CCC1(COC1)CC#N
Rotational constants A, B, C (GHz): 2.1805, 1.32075, 0.98024
Dipole moment mu (Debye): 4.7098
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1271.3099
Zero-point vibrational energy (Hartree): 0.170322
Internal energy at 0 K (Hartree): -403.144769
Internal energy at 298.15 K (Hartree): -403.135309
Enthalpy at 298.15 K (Hartree): -403.134365
Free energy at 298.15 K (Hartree): -403.179456
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1923.893648298
Atomization energy at 298.15 K (kcal/mol): -1935.7328606011
Atomization enthalpy at 298.15 K (kcal/mol): -1946.994764624
Atomization free energy at 298.15 K (kcal/mol): -1789.4115669991