Molecule SMILES: OC1CCNC(=O)C1O
Rotational constants A, B, C (GHz): 2.29872, 1.65016, 1.06795
Dipole moment mu (Debye): 2.7611
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1110.7121
Zero-point vibrational energy (Hartree): 0.149464
Internal energy at 0 K (Hartree): -476.262589
Internal energy at 298.15 K (Hartree): -476.254103
Enthalpy at 298.15 K (Hartree): -476.253158
Free energy at 298.15 K (Hartree): -476.295908
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1724.817673066
Atomization energy at 298.15 K (kcal/mol): -1735.489718629
Atomization enthalpy at 298.15 K (kcal/mol): -1745.565003133
Atomization free energy at 298.15 K (kcal/mol): -1602.336073883