Molecule SMILES: CC1=NC2CCCC2O1
Rotational constants A, B, C (GHz): 3.18527, 1.41229, 1.22985
Dipole moment mu (Debye): 1.2817
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1106.525
Zero-point vibrational energy (Hartree): 0.173602
Internal energy at 0 K (Hartree): -403.202313
Internal energy at 298.15 K (Hartree): -403.194457
Enthalpy at 298.15 K (Hartree): -403.193512
Free energy at 298.15 K (Hartree): -403.23482
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1960.003026194
Atomization energy at 298.15 K (kcal/mol): -1972.8487629331
Atomization enthalpy at 298.15 K (kcal/mol): -1984.110039447
Atomization free energy at 298.15 K (kcal/mol): -1824.1529752751