Molecule SMILES: CC1(CN1C(=O)OC)C
Rotational constants A, B, C (GHz): 3.49729, 1.0248, 0.94327
Dipole moment mu (Debye): 2.2143
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1354.9893
Zero-point vibrational energy (Hartree): 0.168375
Internal energy at 0 K (Hartree): -440.307177
Internal energy at 298.15 K (Hartree): -440.296964
Enthalpy at 298.15 K (Hartree): -440.29602
Free energy at 298.15 K (Hartree): -440.342488
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1889.1302772071
Atomization energy at 298.15 K (kcal/mol): -1900.496347724
Atomization enthalpy at 298.15 K (kcal/mol): -1911.758251747
Atomization free energy at 298.15 K (kcal/mol): -1754.7837378521