Molecule SMILES: OCC12CN1C1CC1C2
Rotational constants A, B, C (GHz): 3.72388, 1.24005, 1.10174
Dipole moment mu (Debye): 0.9067
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1155.6301
Zero-point vibrational energy (Hartree): 0.172132
Internal energy at 0 K (Hartree): -403.101631
Internal energy at 298.15 K (Hartree): -403.093547
Enthalpy at 298.15 K (Hartree): -403.092603
Free energy at 298.15 K (Hartree): -403.134191
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1896.824165056
Atomization energy at 298.15 K (kcal/mol): -1909.5268297431
Atomization enthalpy at 298.15 K (kcal/mol): -1920.788733766
Atomization free energy at 298.15 K (kcal/mol): -1761.0073721141