Molecule SMILES: CN(C)C1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.07847, 1.08001, 1.00244
Dipole moment mu (Debye): 1.9428
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1287.9485
Zero-point vibrational energy (Hartree): 0.168651
Internal energy at 0 K (Hartree): -440.265429
Internal energy at 298.15 K (Hartree): -440.255456
Enthalpy at 298.15 K (Hartree): -440.254512
Free energy at 298.15 K (Hartree): -440.30047
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1862.933031475
Atomization energy at 298.15 K (kcal/mol): -1874.449704152
Atomization enthalpy at 298.15 K (kcal/mol): -1885.711608175
Atomization free energy at 298.15 K (kcal/mol): -1728.4170646901