Molecule SMILES: OCC1=CC2CN3C2C13
Rotational constants A, B, C (GHz): 4.03155, 1.22334, 1.10509
Dipole moment mu (Debye): 1.4708
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1127.1986
Zero-point vibrational energy (Hartree): 0.148849
Internal energy at 0 K (Hartree): -401.890635
Internal energy at 298.15 K (Hartree): -401.883073
Enthalpy at 298.15 K (Hartree): -401.882129
Free energy at 298.15 K (Hartree): -401.922901
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1764.764896006
Atomization energy at 298.15 K (kcal/mol): -1776.0180149031
Atomization enthalpy at 298.15 K (kcal/mol): -1786.093926916
Atomization free energy at 298.15 K (kcal/mol): -1642.1345771901