Molecule SMILES: OCCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.78411, 1.01043, 0.92272
Dipole moment mu (Debye): 1.7084
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1325.189
Zero-point vibrational energy (Hartree): 0.17048
Internal energy at 0 K (Hartree): -403.051388
Internal energy at 298.15 K (Hartree): -403.042735
Enthalpy at 298.15 K (Hartree): -403.041791
Free energy at 298.15 K (Hartree): -403.085096
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1865.296230369
Atomization energy at 298.15 K (kcal/mol): -1877.641842435
Atomization enthalpy at 298.15 K (kcal/mol): -1888.903746458
Atomization free energy at 298.15 K (kcal/mol): -1730.1998177591