Molecule SMILES: CC12OC3C(N=C1N)C23
Rotational constants A, B, C (GHz): 2.58423, 2.1039, 1.46448
Dipole moment mu (Debye): 2.2038
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 918.9697
Zero-point vibrational energy (Hartree): 0.136824
Internal energy at 0 K (Hartree): -417.974593
Internal energy at 298.15 K (Hartree): -417.967176
Enthalpy at 298.15 K (Hartree): -417.966232
Free energy at 298.15 K (Hartree): -418.005826
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1668.8451252841
Atomization energy at 298.15 K (kcal/mol): -1679.300052733
Atomization enthalpy at 298.15 K (kcal/mol): -1688.782968741
Atomization free energy at 298.15 K (kcal/mol): -1551.943963638