Molecule SMILES: CC1(CN1)C1OCC1=O
Rotational constants A, B, C (GHz): 2.57523, 1.50725, 1.17208
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1096.1817
Zero-point vibrational energy (Hartree): 0.146263
Internal energy at 0 K (Hartree): -439.053468
Internal energy at 298.15 K (Hartree): -439.04483
Enthalpy at 298.15 K (Hartree): -439.043885
Free energy at 298.15 K (Hartree): -439.087004
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1730.2682162401
Atomization energy at 298.15 K (kcal/mol): -1740.845507944
Atomization enthalpy at 298.15 K (kcal/mol): -1750.920792448
Atomization free energy at 298.15 K (kcal/mol): -1608.178810182