Molecule SMILES: CC1(C)NC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.61552, 1.53069, 1.27343
Dipole moment mu (Debye): 4.2726
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1057.41
Zero-point vibrational energy (Hartree): 0.147112
Internal energy at 0 K (Hartree): -439.113859
Internal energy at 298.15 K (Hartree): -439.105485
Enthalpy at 298.15 K (Hartree): -439.104541
Free energy at 298.15 K (Hartree): -439.146418
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1768.164112259
Atomization energy at 298.15 K (kcal/mol): -1778.907066339
Atomization enthalpy at 298.15 K (kcal/mol): -1788.982978352
Atomization free energy at 298.15 K (kcal/mol): -1645.461629908