Molecule SMILES: CCC1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.07125, 0.95654, 0.81523
Dipole moment mu (Debye): 5.4911
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1422.6184
Zero-point vibrational energy (Hartree): 0.172494
Internal energy at 0 K (Hartree): -440.34289
Internal energy at 298.15 K (Hartree): -440.333801
Enthalpy at 298.15 K (Hartree): -440.332857
Free energy at 298.15 K (Hartree): -440.377325
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1911.5405061241
Atomization energy at 298.15 K (kcal/mol): -1923.611896757
Atomization enthalpy at 298.15 K (kcal/mol): -1934.87380078
Atomization free energy at 298.15 K (kcal/mol): -1776.644268885