Molecule SMILES: CC(C)NC1COC1=O
Rotational constants A, B, C (GHz): 3.27819, 0.92135, 0.75415
Dipole moment mu (Debye): 4.6393
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1516.0813
Zero-point vibrational energy (Hartree): 0.169756
Internal energy at 0 K (Hartree): -440.301591
Internal energy at 298.15 K (Hartree): -440.291989
Enthalpy at 298.15 K (Hartree): -440.291045
Free energy at 298.15 K (Hartree): -440.336736
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1885.625011933
Atomization energy at 298.15 K (kcal/mol): -1897.3744904491
Atomization enthalpy at 298.15 K (kcal/mol): -1908.636394472
Atomization free energy at 298.15 K (kcal/mol): -1751.174306084