Molecule SMILES: CC(C)C1(CO)NC1C
Rotational constants A, B, C (GHz): 1.78112, 1.46184, 1.02924
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1328.3623
Zero-point vibrational energy (Hartree): 0.215804
Internal energy at 0 K (Hartree): -405.528103
Internal energy at 298.15 K (Hartree): -405.517208
Enthalpy at 298.15 K (Hartree): -405.516264
Free energy at 298.15 K (Hartree): -405.563498
Heat capacity at 298.15 K (cal/mol K): 40.746
Atomization energy at 0 K (kcal/mol): -2163.7539434761
Atomization energy at 298.15 K (kcal/mol): -2178.24689134
Atomization enthalpy at 298.15 K (kcal/mol): -2191.880779383
Atomization free energy at 298.15 K (kcal/mol): -2002.974215005