Molecule SMILES: CN1C2C1C1=CCOC21
Rotational constants A, B, C (GHz): 4.09126, 1.2691, 1.17424
Dipole moment mu (Debye): 1.9952
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1109.3208
Zero-point vibrational energy (Hartree): 0.147777
Internal energy at 0 K (Hartree): -401.857056
Internal energy at 298.15 K (Hartree): -401.849578
Enthalpy at 298.15 K (Hartree): -401.848634
Free energy at 298.15 K (Hartree): -401.88883
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1743.693771295
Atomization energy at 298.15 K (kcal/mol): -1754.9996009481
Atomization enthalpy at 298.15 K (kcal/mol): -1765.075512961
Atomization free energy at 298.15 K (kcal/mol): -1620.754718051