Molecule SMILES: C1C2C3C4OC4C1CN23
Rotational constants A, B, C (GHz): 2.89197, 2.06539, 1.85402
Dipole moment mu (Debye): 1.1163
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 832.9637
Zero-point vibrational energy (Hartree): 0.152281
Internal energy at 0 K (Hartree): -401.923518
Internal energy at 298.15 K (Hartree): -401.917654
Enthalpy at 298.15 K (Hartree): -401.91671
Free energy at 298.15 K (Hartree): -401.95332
Heat capacity at 298.15 K (cal/mol K): 25.721
Atomization energy at 0 K (kcal/mol): -1785.3992744531
Atomization energy at 298.15 K (kcal/mol): -1797.7179036321
Atomization enthalpy at 298.15 K (kcal/mol): -1807.793815645
Atomization free energy at 298.15 K (kcal/mol): -1661.222773461