Molecule SMILES: C1NC11C2CCCC1O2
Rotational constants A, B, C (GHz): 2.89229, 1.49387, 1.47761
Dipole moment mu (Debye): 2.3675
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1019.4901
Zero-point vibrational energy (Hartree): 0.173829
Internal energy at 0 K (Hartree): -403.107276
Internal energy at 298.15 K (Hartree): -403.099905
Enthalpy at 298.15 K (Hartree): -403.098961
Free energy at 298.15 K (Hartree): -403.13883
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1900.3664533611
Atomization energy at 298.15 K (kcal/mol): -1913.516531965
Atomization enthalpy at 298.15 K (kcal/mol): -1924.778435988
Atomization free energy at 298.15 K (kcal/mol): -1763.918386365