Molecule SMILES: COC1COC=NC1
Rotational constants A, B, C (GHz): 4.55723, 1.4601, 1.17478
Dipole moment mu (Debye): 2.4493
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1011.9131
Zero-point vibrational energy (Hartree): 0.143212
Internal energy at 0 K (Hartree): -400.995984
Internal energy at 298.15 K (Hartree): -400.988194
Enthalpy at 298.15 K (Hartree): -400.98725
Free energy at 298.15 K (Hartree): -401.028581
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1598.0445398321
Atomization energy at 298.15 K (kcal/mol): -1608.2647789151
Atomization enthalpy at 298.15 K (kcal/mol): -1617.748322432
Atomization free energy at 298.15 K (kcal/mol): -1484.493021228