Molecule SMILES: CC12COC1COC=N2
Rotational constants A, B, C (GHz): 2.48519, 1.7909, 1.44542
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 977.1996
Zero-point vibrational energy (Hartree): 0.148929
Internal energy at 0 K (Hartree): -439.08136
Internal energy at 298.15 K (Hartree): -439.073661
Enthalpy at 298.15 K (Hartree): -439.072716
Free energy at 298.15 K (Hartree): -439.113463
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1747.7706972681
Atomization energy at 298.15 K (kcal/mol): -1758.937219923
Atomization enthalpy at 298.15 K (kcal/mol): -1769.012504427
Atomization free energy at 298.15 K (kcal/mol): -1624.7820708131