Molecule SMILES: CC(O)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.31406, 1.30914, 1.18555
Dipole moment mu (Debye): 2.1856
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1149.226
Zero-point vibrational energy (Hartree): 0.186362
Internal energy at 0 K (Hartree): -366.24712
Internal energy at 298.15 K (Hartree): -366.237261
Enthalpy at 298.15 K (Hartree): -366.236317
Free energy at 298.15 K (Hartree): -366.281465
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1891.625252991
Atomization energy at 298.15 K (kcal/mol): -1904.102014438
Atomization enthalpy at 298.15 K (kcal/mol): -1915.957541975
Atomization free energy at 298.15 K (kcal/mol): -1752.684720247