Molecule SMILES: CCC1OC1(CC)C#N
Rotational constants A, B, C (GHz): 2.54194, 1.05238, 0.84583
Dipole moment mu (Debye): 4.2367
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1450.6068
Zero-point vibrational energy (Hartree): 0.168511
Internal energy at 0 K (Hartree): -403.154125
Internal energy at 298.15 K (Hartree): -403.143864
Enthalpy at 298.15 K (Hartree): -403.14292
Free energy at 298.15 K (Hartree): -403.18996
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -1929.7646225021
Atomization energy at 298.15 K (kcal/mol): -1941.101200096
Atomization enthalpy at 298.15 K (kcal/mol): -1952.363104119
Atomization free energy at 298.15 K (kcal/mol): -1796.002921535