Molecule SMILES: C1CCC(C1)(C(=O)N)O
Rotational constants A, B, C (GHz): 2.84734, 1.2713, 1.13584
Dipole moment mu (Debye): 3.0195
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1169.3361
Zero-point vibrational energy (Hartree): 0.171141
Internal energy at 0 K (Hartree): -440.340601
Internal energy at 298.15 K (Hartree): -440.331091
Enthalpy at 298.15 K (Hartree): -440.330146
Free energy at 298.15 K (Hartree): -440.375805
Heat capacity at 298.15 K (cal/mol K): 35.446
Atomization energy at 0 K (kcal/mol): -1910.104138023
Atomization energy at 298.15 K (kcal/mol): -1921.9113473671
Atomization enthalpy at 298.15 K (kcal/mol): -1933.172623881
Atomization free energy at 298.15 K (kcal/mol): -1775.690455205