Molecule SMILES: CCCC1C2NC2C1O
Rotational constants A, B, C (GHz): 3.18409, 0.99752, 0.8886
Dipole moment mu (Debye): 2.629
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1421.9212
Zero-point vibrational energy (Hartree): 0.194513
Internal energy at 0 K (Hartree): -404.307429
Internal energy at 298.15 K (Hartree): -404.298148
Enthalpy at 298.15 K (Hartree): -404.297204
Free energy at 298.15 K (Hartree): -404.341819
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -2025.6216423241
Atomization energy at 298.15 K (kcal/mol): -2039.3502842261
Atomization enthalpy at 298.15 K (kcal/mol): -2051.798180259
Atomization free energy at 298.15 K (kcal/mol): -1877.5822290801