Molecule SMILES: C1CC(C1)(C(=O)N)O
Rotational constants A, B, C (GHz): 3.11134, 1.9645, 1.49097
Dipole moment mu (Debye): 3.0754
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 885.1276
Zero-point vibrational energy (Hartree): 0.141559
Internal energy at 0 K (Hartree): -401.026064
Internal energy at 298.15 K (Hartree): -401.017594
Enthalpy at 298.15 K (Hartree): -401.01665
Free energy at 298.15 K (Hartree): -401.060919
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1616.920010552
Atomization energy at 298.15 K (kcal/mol): -1626.713543515
Atomization enthalpy at 298.15 K (kcal/mol): -1636.197087032
Atomization free energy at 298.15 K (kcal/mol): -1504.78540727