Molecule SMILES: C1C2OC3C4CN1C2C34
Rotational constants A, B, C (GHz): 2.74086, 2.41986, 1.82904
Dipole moment mu (Debye): 0.9813
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 817.2866
Zero-point vibrational energy (Hartree): 0.152014
Internal energy at 0 K (Hartree): -401.914587
Internal energy at 298.15 K (Hartree): -401.90878
Enthalpy at 298.15 K (Hartree): -401.907836
Free energy at 298.15 K (Hartree): -401.944489
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1779.794991574
Atomization energy at 298.15 K (kcal/mol): -1792.149388766
Atomization enthalpy at 298.15 K (kcal/mol): -1802.225300779
Atomization free energy at 298.15 K (kcal/mol): -1655.681241482