Molecule SMILES: O=C1NCC2CC1O2
Rotational constants A, B, C (GHz): 3.67851, 2.26014, 1.77926
Dipole moment mu (Debye): 4.0364
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 752.7806
Zero-point vibrational energy (Hartree): 0.121932
Internal energy at 0 K (Hartree): -399.815246
Internal energy at 298.15 K (Hartree): -399.809096
Enthalpy at 298.15 K (Hartree): -399.808152
Free energy at 298.15 K (Hartree): -399.845432
Heat capacity at 298.15 K (cal/mol K): 24.175
Atomization energy at 0 K (kcal/mol): -1484.972438104
Atomization energy at 298.15 K (kcal/mol): -1494.4446864591
Atomization enthalpy at 298.15 K (kcal/mol): -1502.742237966
Atomization free energy at 298.15 K (kcal/mol): -1383.278957073