Molecule SMILES: CN=C1CC(C)CCO1
Rotational constants A, B, C (GHz): 3.23107, 1.07874, 0.85207
Dipole moment mu (Debye): 2.6563
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1426.3266
Zero-point vibrational energy (Hartree): 0.194692
Internal energy at 0 K (Hartree): -404.375831
Internal energy at 298.15 K (Hartree): -404.366368
Enthalpy at 298.15 K (Hartree): -404.365423
Free energy at 298.15 K (Hartree): -404.410233
Heat capacity at 298.15 K (cal/mol K): 35.266
Atomization energy at 0 K (kcal/mol): -2068.544512942
Atomization energy at 298.15 K (kcal/mol): -2082.1589482061
Atomization enthalpy at 298.15 K (kcal/mol): -2094.60621673
Atomization free energy at 298.15 K (kcal/mol): -1920.512629806