Molecule SMILES: CCC(O)C1CN1CC
Rotational constants A, B, C (GHz): 3.34959, 0.80653, 0.72807
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1703.0061
Zero-point vibrational energy (Hartree): 0.215204
Internal energy at 0 K (Hartree): -405.521519
Internal energy at 298.15 K (Hartree): -405.510536
Enthalpy at 298.15 K (Hartree): -405.509592
Free energy at 298.15 K (Hartree): -405.557937
Heat capacity at 298.15 K (cal/mol K): 40.009
Atomization energy at 0 K (kcal/mol): -2159.6224242201
Atomization energy at 298.15 K (kcal/mol): -2174.060151292
Atomization enthalpy at 298.15 K (kcal/mol): -2187.694039335
Atomization free energy at 298.15 K (kcal/mol): -1999.484637456