Molecule SMILES: CCC12COC1C(=N)N2
Rotational constants A, B, C (GHz): 2.90956, 1.32642, 1.06007
Dipole moment mu (Debye): 4.3066
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1186.7487
Zero-point vibrational energy (Hartree): 0.159402
Internal energy at 0 K (Hartree): -419.175009
Internal energy at 298.15 K (Hartree): -419.166454
Enthalpy at 298.15 K (Hartree): -419.16551
Free energy at 298.15 K (Hartree): -419.208282
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1794.2653491141
Atomization energy at 298.15 K (kcal/mol): -1805.783276809
Atomization enthalpy at 298.15 K (kcal/mol): -1816.452184827
Atomization free energy at 298.15 K (kcal/mol): -1665.273344056