Molecule SMILES: C1NC1C12CCCC1O2
Rotational constants A, B, C (GHz): 3.54313, 1.2056, 1.09504
Dipole moment mu (Debye): 1.3664
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1186.7599
Zero-point vibrational energy (Hartree): 0.172842
Internal energy at 0 K (Hartree): -403.120342
Internal energy at 298.15 K (Hartree): -403.112392
Enthalpy at 298.15 K (Hartree): -403.111448
Free energy at 298.15 K (Hartree): -403.153167
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1908.565485955
Atomization energy at 298.15 K (kcal/mol): -1921.3522368481
Atomization enthalpy at 298.15 K (kcal/mol): -1932.614140871
Atomization free energy at 298.15 K (kcal/mol): -1772.914982898