Molecule SMILES: CCCC1(O)CC2NC12
Rotational constants A, B, C (GHz): 3.0392, 1.01232, 0.91465
Dipole moment mu (Debye): 0.6749
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1406.8915
Zero-point vibrational energy (Hartree): 0.193212
Internal energy at 0 K (Hartree): -404.304826
Internal energy at 298.15 K (Hartree): -404.295275
Enthalpy at 298.15 K (Hartree): -404.294331
Free energy at 298.15 K (Hartree): -404.339206
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -2023.9882363971
Atomization energy at 298.15 K (kcal/mol): -2037.547450869
Atomization enthalpy at 298.15 K (kcal/mol): -2049.995346902
Atomization free energy at 298.15 K (kcal/mol): -1875.942548063