Molecule SMILES: OCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.20605, 1.55466, 1.40548
Dipole moment mu (Debye): 2.3109
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 904.1822
Zero-point vibrational energy (Hartree): 0.143387
Internal energy at 0 K (Hartree): -363.780337
Internal energy at 298.15 K (Hartree): -363.773483
Enthalpy at 298.15 K (Hartree): -363.772539
Free energy at 298.15 K (Hartree): -363.811388
Heat capacity at 298.15 K (cal/mol K): 26.563
Atomization energy at 0 K (kcal/mol): -1599.399959272
Atomization energy at 298.15 K (kcal/mol): -1610.2081742881
Atomization enthalpy at 298.15 K (kcal/mol): -1619.691717805
Atomization free energy at 298.15 K (kcal/mol): -1485.134335426