Molecule SMILES: OCC1(CO)C2CCN12
Rotational constants A, B, C (GHz): 2.59256, 1.422, 1.17284
Dipole moment mu (Debye): 2.6452
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1128.1493
Zero-point vibrational energy (Hartree): 0.172136
Internal energy at 0 K (Hartree): -440.225686
Internal energy at 298.15 K (Hartree): -440.217135
Enthalpy at 298.15 K (Hartree): -440.216191
Free energy at 298.15 K (Hartree): -440.258756
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -1837.9939412881
Atomization energy at 298.15 K (kcal/mol): -1850.402931763
Atomization enthalpy at 298.15 K (kcal/mol): -1861.664835786
Atomization free energy at 298.15 K (kcal/mol): -1702.241154264