Molecule SMILES: CC(C)(O)C1NC1(C)C
Rotational constants A, B, C (GHz): 2.60084, 1.13995, 1.07366
Dipole moment mu (Debye): 2.6763
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1328.8042
Zero-point vibrational energy (Hartree): 0.214772
Internal energy at 0 K (Hartree): -405.544638
Internal energy at 298.15 K (Hartree): -405.533969
Enthalpy at 298.15 K (Hartree): -405.533025
Free energy at 298.15 K (Hartree): -405.579158
Heat capacity at 298.15 K (cal/mol K): 41.41
Atomization energy at 0 K (kcal/mol): -2174.1298047911
Atomization energy at 298.15 K (kcal/mol): -2188.764569689
Atomization enthalpy at 298.15 K (kcal/mol): -2202.398457732
Atomization free energy at 298.15 K (kcal/mol): -2012.801005945