Molecule SMILES: N=C1CC2=CCOC2O1
Rotational constants A, B, C (GHz): 4.01256, 1.36385, 1.12418
Dipole moment mu (Debye): 3.1787
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1059.6945
Zero-point vibrational energy (Hartree): 0.126401
Internal energy at 0 K (Hartree): -437.902064
Internal energy at 298.15 K (Hartree): -437.895066
Enthalpy at 298.15 K (Hartree): -437.894121
Free energy at 298.15 K (Hartree): -437.933799
Heat capacity at 298.15 K (cal/mol K): 27.022
Atomization energy at 0 K (kcal/mol): -1635.603463518
Atomization energy at 298.15 K (kcal/mol): -1645.432764494
Atomization enthalpy at 298.15 K (kcal/mol): -1654.322056988
Atomization free energy at 298.15 K (kcal/mol): -1525.7548755231