Molecule SMILES: CCOC1CC1CC#N
Rotational constants A, B, C (GHz): 3.60829, 0.73964, 0.67245
Dipole moment mu (Debye): 4.7487
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1707.9066
Zero-point vibrational energy (Hartree): 0.169414
Internal energy at 0 K (Hartree): -403.145263
Internal energy at 298.15 K (Hartree): -403.135341
Enthalpy at 298.15 K (Hartree): -403.134397
Free energy at 298.15 K (Hartree): -403.181356
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1924.2036377441
Atomization energy at 298.15 K (kcal/mol): -1935.752940889
Atomization enthalpy at 298.15 K (kcal/mol): -1947.014844912
Atomization free energy at 298.15 K (kcal/mol): -1790.603834099