Molecule SMILES: CC1CNC(=O)C1O
Rotational constants A, B, C (GHz): 2.7253, 2.24962, 1.4935
Dipole moment mu (Debye): 3.6959
Isotropic polarizability alpha (Bohr^3): 63.85
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 873.2346
Zero-point vibrational energy (Hartree): 0.143466
Internal energy at 0 K (Hartree): -401.048339
Internal energy at 298.15 K (Hartree): -401.040572
Enthalpy at 298.15 K (Hartree): -401.039628
Free energy at 298.15 K (Hartree): -401.080195
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1630.897773527
Atomization energy at 298.15 K (kcal/mol): -1641.132445317
Atomization enthalpy at 298.15 K (kcal/mol): -1650.615988834
Atomization free energy at 298.15 K (kcal/mol): -1516.881270754