Molecule SMILES: CC12CCC1COC=N2
Rotational constants A, B, C (GHz): 2.42796, 1.72826, 1.45337
Dipole moment mu (Debye): 1.9321
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1016.1808
Zero-point vibrational energy (Hartree): 0.172725
Internal energy at 0 K (Hartree): -403.160181
Internal energy at 298.15 K (Hartree): -403.152242
Enthalpy at 298.15 K (Hartree): -403.151298
Free energy at 298.15 K (Hartree): -403.192334
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1933.5648170061
Atomization energy at 298.15 K (kcal/mol): -1946.3584704981
Atomization enthalpy at 298.15 K (kcal/mol): -1957.620374521
Atomization free energy at 298.15 K (kcal/mol): -1797.4926279011