Molecule SMILES: CC1(CC#N)CCOC1
Rotational constants A, B, C (GHz): 2.87774, 1.17366, 1.04382
Dipole moment mu (Debye): 4.4124
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1225.664
Zero-point vibrational energy (Hartree): 0.171462
Internal energy at 0 K (Hartree): -403.175329
Internal energy at 298.15 K (Hartree): -403.166259
Enthalpy at 298.15 K (Hartree): -403.165314
Free energy at 298.15 K (Hartree): -403.209645
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1943.070323338
Atomization energy at 298.15 K (kcal/mol): -1955.1542641511
Atomization enthalpy at 298.15 K (kcal/mol): -1966.415540665
Atomization free energy at 298.15 K (kcal/mol): -1808.3554362001