Molecule SMILES: CC1C2CNC(=O)OC12
Rotational constants A, B, C (GHz): 2.73748, 1.48282, 1.31444
Dipole moment mu (Debye): 5.0891
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1043.455
Zero-point vibrational energy (Hartree): 0.149449
Internal energy at 0 K (Hartree): -439.117833
Internal energy at 298.15 K (Hartree): -439.109541
Enthalpy at 298.15 K (Hartree): -439.108597
Free energy at 298.15 K (Hartree): -439.151595
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1770.6578330251
Atomization energy at 298.15 K (kcal/mol): -1781.452242843
Atomization enthalpy at 298.15 K (kcal/mol): -1791.528154856
Atomization free energy at 298.15 K (kcal/mol): -1648.710244001