Molecule SMILES: C1C(CO1)(CC(=O)N)O
Rotational constants A, B, C (GHz): 3.07216, 1.11045, 0.97588
Dipole moment mu (Debye): 4.6261
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1240.3821
Zero-point vibrational energy (Hartree): 0.146773
Internal energy at 0 K (Hartree): -476.236209
Internal energy at 298.15 K (Hartree): -476.227069
Enthalpy at 298.15 K (Hartree): -476.226125
Free energy at 298.15 K (Hartree): -476.270949
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1708.263985646
Atomization energy at 298.15 K (kcal/mol): -1718.525640323
Atomization enthalpy at 298.15 K (kcal/mol): -1728.6015523361
Atomization free energy at 298.15 K (kcal/mol): -1586.674076752