Molecule SMILES: CC1(OCC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.5257, 1.37055, 1.30813
Dipole moment mu (Debye): 2.233
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1085.6789
Zero-point vibrational energy (Hartree): 0.146122
Internal energy at 0 K (Hartree): -439.054462
Internal energy at 298.15 K (Hartree): -439.045641
Enthalpy at 298.15 K (Hartree): -439.044697
Free energy at 298.15 K (Hartree): -439.088173
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1730.8919601861
Atomization energy at 298.15 K (kcal/mol): -1741.3544177431
Atomization enthalpy at 298.15 K (kcal/mol): -1751.430329756
Atomization free energy at 298.15 K (kcal/mol): -1608.9123682031