Molecule SMILES: CCC1OC1CCC#N
Rotational constants A, B, C (GHz): 3.97359, 0.6522, 0.60951
Dipole moment mu (Debye): 4.1898
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1850.4651
Zero-point vibrational energy (Hartree): 0.169522
Internal energy at 0 K (Hartree): -403.153339
Internal energy at 298.15 K (Hartree): -403.143325
Enthalpy at 298.15 K (Hartree): -403.14238
Free energy at 298.15 K (Hartree): -403.189768
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1929.2714004281
Atomization energy at 298.15 K (kcal/mol): -1940.762972745
Atomization enthalpy at 298.15 K (kcal/mol): -1952.024249259
Atomization free energy at 298.15 K (kcal/mol): -1795.882439807