Molecule SMILES: C1C2C3OC1CC1C3N21
Rotational constants A, B, C (GHz): 2.73152, 2.26936, 2.05724
Dipole moment mu (Debye): 0.7492
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 800.2717
Zero-point vibrational energy (Hartree): 0.152846
Internal energy at 0 K (Hartree): -401.926639
Internal energy at 298.15 K (Hartree): -401.921037
Enthalpy at 298.15 K (Hartree): -401.920093
Free energy at 298.15 K (Hartree): -401.956181
Heat capacity at 298.15 K (cal/mol K): 24.991
Atomization energy at 0 K (kcal/mol): -1787.3577300421
Atomization energy at 298.15 K (kcal/mol): -1799.8407665791
Atomization enthalpy at 298.15 K (kcal/mol): -1809.916678592
Atomization free energy at 298.15 K (kcal/mol): -1663.01807671