Molecule SMILES: CCCC1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 2.93677, 0.94253, 0.83738
Dipole moment mu (Debye): 3.0331
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1504.7579
Zero-point vibrational energy (Hartree): 0.192737
Internal energy at 0 K (Hartree): -404.369769
Internal energy at 298.15 K (Hartree): -404.359839
Enthalpy at 298.15 K (Hartree): -404.358895
Free energy at 298.15 K (Hartree): -404.404921
Heat capacity at 298.15 K (cal/mol K): 37.01
Atomization energy at 0 K (kcal/mol): -2064.7405533841
Atomization energy at 298.15 K (kcal/mol): -2078.0619419451
Atomization enthalpy at 298.15 K (kcal/mol): -2090.509837978
Atomization free energy at 298.15 K (kcal/mol): -1917.1793019981