Molecule SMILES: CC1CNC(=O)CC1O
Rotational constants A, B, C (GHz): 2.92194, 1.28101, 1.05338
Dipole moment mu (Debye): 3.1313
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1194.3557
Zero-point vibrational energy (Hartree): 0.172286
Internal energy at 0 K (Hartree): -440.337575
Internal energy at 298.15 K (Hartree): -440.328593
Enthalpy at 298.15 K (Hartree): -440.327648
Free energy at 298.15 K (Hartree): -440.371058
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1908.2052957891
Atomization energy at 298.15 K (kcal/mol): -1920.3438298851
Atomization enthalpy at 298.15 K (kcal/mol): -1931.605106399
Atomization free energy at 298.15 K (kcal/mol): -1772.711669982