Molecule SMILES: CCC12CC1COC=N2
Rotational constants A, B, C (GHz): 3.35333, 1.29481, 1.0853
Dipole moment mu (Debye): 1.9045
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1178.9504
Zero-point vibrational energy (Hartree): 0.171994
Internal energy at 0 K (Hartree): -403.154937
Internal energy at 298.15 K (Hartree): -403.146498
Enthalpy at 298.15 K (Hartree): -403.145554
Free energy at 298.15 K (Hartree): -403.187961
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1930.2741598101
Atomization energy at 298.15 K (kcal/mol): -1942.7540588021
Atomization enthalpy at 298.15 K (kcal/mol): -1954.015962825
Atomization free energy at 298.15 K (kcal/mol): -1794.748531044