Molecule SMILES: CCCOC1CC1C#N
Rotational constants A, B, C (GHz): 2.67251, 0.92301, 0.74585
Dipole moment mu (Debye): 4.0511
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1576.9935
Zero-point vibrational energy (Hartree): 0.169413
Internal energy at 0 K (Hartree): -403.146488
Internal energy at 298.15 K (Hartree): -403.136549
Enthalpy at 298.15 K (Hartree): -403.135605
Free energy at 298.15 K (Hartree): -403.182708
Heat capacity at 298.15 K (cal/mol K): 35.145
Atomization energy at 0 K (kcal/mol): -1924.972336269
Atomization energy at 298.15 K (kcal/mol): -1936.510971761
Atomization enthalpy at 298.15 K (kcal/mol): -1947.772875784
Atomization free energy at 298.15 K (kcal/mol): -1791.452226267