Molecule SMILES: OCCC12C3CN1CC23
Rotational constants A, B, C (GHz): 3.85667, 0.99082, 0.95375
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1313.826
Zero-point vibrational energy (Hartree): 0.171866
Internal energy at 0 K (Hartree): -403.065578
Internal energy at 298.15 K (Hartree): -403.057246
Enthalpy at 298.15 K (Hartree): -403.056302
Free energy at 298.15 K (Hartree): -403.09907
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1874.2005830791
Atomization energy at 298.15 K (kcal/mol): -1886.7476255341
Atomization enthalpy at 298.15 K (kcal/mol): -1898.009529557
Atomization free energy at 298.15 K (kcal/mol): -1738.9686285251