Molecule SMILES: COCC1(O)COC1=N
Rotational constants A, B, C (GHz): 2.52098, 1.34444, 1.10292
Dipole moment mu (Debye): 2.0114
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1156.8724
Zero-point vibrational energy (Hartree): 0.146427
Internal energy at 0 K (Hartree): -476.199415
Internal energy at 298.15 K (Hartree): -476.19024
Enthalpy at 298.15 K (Hartree): -476.189296
Free energy at 298.15 K (Hartree): -476.233597
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1685.1754195001
Atomization energy at 298.15 K (kcal/mol): -1695.4151113621
Atomization enthalpy at 298.15 K (kcal/mol): -1705.4910233751
Atomization free energy at 298.15 K (kcal/mol): -1563.235360584