Molecule SMILES: CC1(CN(C1)C)OC=O
Rotational constants A, B, C (GHz): 3.27074, 0.9587, 0.86123
Dipole moment mu (Debye): 3.6084
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1409.6948
Zero-point vibrational energy (Hartree): 0.168492
Internal energy at 0 K (Hartree): -440.283837
Internal energy at 298.15 K (Hartree): -440.274241
Enthalpy at 298.15 K (Hartree): -440.273296
Free energy at 298.15 K (Hartree): -440.318334
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1874.4842171471
Atomization energy at 298.15 K (kcal/mol): -1886.2374607171
Atomization enthalpy at 298.15 K (kcal/mol): -1897.498737231
Atomization free energy at 298.15 K (kcal/mol): -1739.626885466