Molecule SMILES: O=C1NCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.93636, 1.63818, 1.27214
Dipole moment mu (Debye): 5.2694
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1009.16
Zero-point vibrational energy (Hartree): 0.15066
Internal energy at 0 K (Hartree): -439.115544
Internal energy at 298.15 K (Hartree): -439.108107
Enthalpy at 298.15 K (Hartree): -439.107163
Free energy at 298.15 K (Hartree): -439.148059
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1769.221464924
Atomization energy at 298.15 K (kcal/mol): -1780.552394937
Atomization enthalpy at 298.15 K (kcal/mol): -1790.62830695
Atomization free energy at 298.15 K (kcal/mol): -1646.491372177