Molecule SMILES: CCC(OC)C1CN1C
Rotational constants A, B, C (GHz): 2.23011, 1.13004, 0.86339
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1475.7901
Zero-point vibrational energy (Hartree): 0.214695
Internal energy at 0 K (Hartree): -405.503159
Internal energy at 298.15 K (Hartree): -405.492054
Enthalpy at 298.15 K (Hartree): -405.49111
Free energy at 298.15 K (Hartree): -405.540057
Heat capacity at 298.15 K (cal/mol K): 39.634
Atomization energy at 0 K (kcal/mol): -2148.10135898
Atomization energy at 298.15 K (kcal/mol): -2162.462529954
Atomization enthalpy at 298.15 K (kcal/mol): -2176.096417997
Atomization free energy at 298.15 K (kcal/mol): -1988.264776536