Molecule SMILES: CCC1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.03831, 1.46435, 1.30327
Dipole moment mu (Debye): 0.4951
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1072.2725
Zero-point vibrational energy (Hartree): 0.172609
Internal energy at 0 K (Hartree): -403.101717
Internal energy at 298.15 K (Hartree): -403.093931
Enthalpy at 298.15 K (Hartree): -403.092987
Free energy at 298.15 K (Hartree): -403.134444
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1896.8781308301
Atomization energy at 298.15 K (kcal/mol): -1909.767793199
Atomization enthalpy at 298.15 K (kcal/mol): -1921.029697222
Atomization free energy at 298.15 K (kcal/mol): -1761.166131891