Molecule SMILES: C1NC11CC2CCC1O2
Rotational constants A, B, C (GHz): 3.17288, 1.52017, 1.41714
Dipole moment mu (Debye): 2.0878
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1010.5484
Zero-point vibrational energy (Hartree): 0.174669
Internal energy at 0 K (Hartree): -403.136131
Internal energy at 298.15 K (Hartree): -403.129058
Enthalpy at 298.15 K (Hartree): -403.128113
Free energy at 298.15 K (Hartree): -403.167495
Heat capacity at 298.15 K (cal/mol K): 29.298
Atomization energy at 0 K (kcal/mol): -1918.473225556
Atomization energy at 298.15 K (kcal/mol): -1931.810301842
Atomization enthalpy at 298.15 K (kcal/mol): -1943.071578356
Atomization free energy at 298.15 K (kcal/mol): -1781.90593185