Molecule SMILES: C1CC1(CC(=O)N)CO
Rotational constants A, B, C (GHz): 2.29466, 1.30627, 1.01623
Dipole moment mu (Debye): 4.7459
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1247.1648
Zero-point vibrational energy (Hartree): 0.170196
Internal energy at 0 K (Hartree): -440.307268
Internal energy at 298.15 K (Hartree): -440.297529
Enthalpy at 298.15 K (Hartree): -440.296585
Free energy at 298.15 K (Hartree): -440.342408
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1889.1873805261
Atomization energy at 298.15 K (kcal/mol): -1900.850890309
Atomization enthalpy at 298.15 K (kcal/mol): -1912.112794332
Atomization free energy at 298.15 K (kcal/mol): -1754.733537132