Molecule SMILES: O=CC1NCC2CC1O2
Rotational constants A, B, C (GHz): 3.04207, 1.47071, 1.26138
Dipole moment mu (Debye): 4.3033
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1033.4321
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -439.064101
Internal energy at 298.15 K (Hartree): -439.056428
Enthalpy at 298.15 K (Hartree): -439.055484
Free energy at 298.15 K (Hartree): -439.096815
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1736.940519437
Atomization energy at 298.15 K (kcal/mol): -1748.123357326
Atomization enthalpy at 298.15 K (kcal/mol): -1758.199269339
Atomization free energy at 298.15 K (kcal/mol): -1614.335300981