Molecule SMILES: CCC12NC1C1C(O)C21
Rotational constants A, B, C (GHz): 3.38318, 1.19911, 1.11789
Dipole moment mu (Debye): 3.7659
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1188.9653
Zero-point vibrational energy (Hartree): 0.170862
Internal energy at 0 K (Hartree): -403.0627
Internal energy at 298.15 K (Hartree): -403.0544
Enthalpy at 298.15 K (Hartree): -403.053456
Free energy at 298.15 K (Hartree): -403.095507
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1872.394612177
Atomization energy at 298.15 K (kcal/mol): -1884.96173492
Atomization enthalpy at 298.15 K (kcal/mol): -1896.223638943
Atomization free energy at 298.15 K (kcal/mol): -1736.732813958