Molecule SMILES: C1NC1C12CC1CCO2
Rotational constants A, B, C (GHz): 3.827, 1.22023, 1.08844
Dipole moment mu (Debye): 0.9997
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1175.6122
Zero-point vibrational energy (Hartree): 0.172978
Internal energy at 0 K (Hartree): -403.108691
Internal energy at 298.15 K (Hartree): -403.100829
Enthalpy at 298.15 K (Hartree): -403.099885
Free energy at 298.15 K (Hartree): -403.141209
Heat capacity at 298.15 K (cal/mol K): 30.977
Atomization energy at 0 K (kcal/mol): -1901.2543785961
Atomization energy at 298.15 K (kcal/mol): -1914.096350281
Atomization enthalpy at 298.15 K (kcal/mol): -1925.358254304
Atomization free energy at 298.15 K (kcal/mol): -1765.411230276