Molecule SMILES: OCC1C2CN2C1CO
Rotational constants A, B, C (GHz): 2.02143, 1.48379, 0.98868
Dipole moment mu (Debye): 3.089
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1230.8776
Zero-point vibrational energy (Hartree): 0.171028
Internal energy at 0 K (Hartree): -440.217175
Internal energy at 298.15 K (Hartree): -440.208025
Enthalpy at 298.15 K (Hartree): -440.20708
Free energy at 298.15 K (Hartree): -440.251326
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -1832.653212189
Atomization energy at 298.15 K (kcal/mol): -1844.686324773
Atomization enthalpy at 298.15 K (kcal/mol): -1855.947601287
Atomization free energy at 298.15 K (kcal/mol): -1697.578762394