Molecule SMILES: CC1(CC1)NC(=O)OC
Rotational constants A, B, C (GHz): 3.77779, 0.90276, 0.88356
Dipole moment mu (Debye): 2.0773
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1439.2348
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -440.317672
Internal energy at 298.15 K (Hartree): -440.307551
Enthalpy at 298.15 K (Hartree): -440.306606
Free energy at 298.15 K (Hartree): -440.353332
Heat capacity at 298.15 K (cal/mol K): 36.214
Atomization energy at 0 K (kcal/mol): -1895.715984162
Atomization energy at 298.15 K (kcal/mol): -1907.139785507
Atomization enthalpy at 298.15 K (kcal/mol): -1918.401062021
Atomization free energy at 298.15 K (kcal/mol): -1761.5884454481