Molecule SMILES: CCC12COC(=N)C1N2
Rotational constants A, B, C (GHz): 4.08473, 1.11024, 0.99539
Dipole moment mu (Debye): 3.1714
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1241.0981
Zero-point vibrational energy (Hartree): 0.160766
Internal energy at 0 K (Hartree): -419.208435
Internal energy at 298.15 K (Hartree): -419.200057
Enthalpy at 298.15 K (Hartree): -419.199113
Free energy at 298.15 K (Hartree): -419.241606
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1815.2404649481
Atomization energy at 298.15 K (kcal/mol): -1826.869461736
Atomization enthalpy at 298.15 K (kcal/mol): -1837.5383697541
Atomization free energy at 298.15 K (kcal/mol): -1686.184453972