Molecule SMILES: CC12CCCOCC1N2
Rotational constants A, B, C (GHz): 2.46661, 1.52857, 1.15457
Dipole moment mu (Debye): 1.7899
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1154.2179
Zero-point vibrational energy (Hartree): 0.196341
Internal energy at 0 K (Hartree): -404.33121
Internal energy at 298.15 K (Hartree): -404.322831
Enthalpy at 298.15 K (Hartree): -404.321887
Free energy at 298.15 K (Hartree): -404.363618
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -2040.5444338531
Atomization energy at 298.15 K (kcal/mol): -2054.8390888731
Atomization enthalpy at 298.15 K (kcal/mol): -2067.286984906
Atomization free energy at 298.15 K (kcal/mol): -1891.261297771