Molecule SMILES: NC(=O)OC1CC=CC1
Rotational constants A, B, C (GHz): 3.83307, 1.00493, 0.94137
Dipole moment mu (Debye): 2.2641
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1292.1441
Zero-point vibrational energy (Hartree): 0.148355
Internal energy at 0 K (Hartree): -439.14577
Internal energy at 298.15 K (Hartree): -439.137144
Enthalpy at 298.15 K (Hartree): -439.1362
Free energy at 298.15 K (Hartree): -439.180183
Heat capacity at 298.15 K (cal/mol K): 31.925
Atomization energy at 0 K (kcal/mol): -1788.1885519581
Atomization energy at 298.15 K (kcal/mol): -1798.77337377
Atomization enthalpy at 298.15 K (kcal/mol): -1808.849285783
Atomization free energy at 298.15 K (kcal/mol): -1666.649471293