Molecule SMILES: OCC12CN1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.21138, 1.02547, 0.9618
Dipole moment mu (Debye): 1.6013
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1291.5689
Zero-point vibrational energy (Hartree): 0.170565
Internal energy at 0 K (Hartree): -403.081459
Internal energy at 298.15 K (Hartree): -403.072828
Enthalpy at 298.15 K (Hartree): -403.071884
Free energy at 298.15 K (Hartree): -403.114798
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1884.166053508
Atomization energy at 298.15 K (kcal/mol): -1896.5254707721
Atomization enthalpy at 298.15 K (kcal/mol): -1907.787374795
Atomization free energy at 298.15 K (kcal/mol): -1748.838090077