Molecule SMILES: CC(C)C1(CO)CN1C
Rotational constants A, B, C (GHz): 1.82464, 1.40352, 1.08743
Dipole moment mu (Debye): 2.8834
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1309.604
Zero-point vibrational energy (Hartree): 0.215575
Internal energy at 0 K (Hartree): -405.521033
Internal energy at 298.15 K (Hartree): -405.510349
Enthalpy at 298.15 K (Hartree): -405.509405
Free energy at 298.15 K (Hartree): -405.556226
Heat capacity at 298.15 K (cal/mol K): 40.162
Atomization energy at 0 K (kcal/mol): -2159.3174548461
Atomization energy at 298.15 K (kcal/mol): -2173.9428071091
Atomization enthalpy at 298.15 K (kcal/mol): -2187.576695152
Atomization free energy at 298.15 K (kcal/mol): -1998.410969557