Molecule SMILES: CC(C)(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.66934, 1.85441, 1.61641
Dipole moment mu (Debye): 2.7424
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 953.1646
Zero-point vibrational energy (Hartree): 0.186556
Internal energy at 0 K (Hartree): -366.246793
Internal energy at 298.15 K (Hartree): -366.237271
Enthalpy at 298.15 K (Hartree): -366.236327
Free energy at 298.15 K (Hartree): -366.280058
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -1891.4200575481
Atomization energy at 298.15 K (kcal/mol): -1904.108289528
Atomization enthalpy at 298.15 K (kcal/mol): -1915.963817065
Atomization free energy at 298.15 K (kcal/mol): -1751.801815084