Molecule SMILES: CC12CCC1OC=N2
Rotational constants A, B, C (GHz): 2.9352, 2.53222, 1.85074
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 787.3121
Zero-point vibrational energy (Hartree): 0.143518
Internal energy at 0 K (Hartree): -363.874895
Internal energy at 298.15 K (Hartree): -363.867983
Enthalpy at 298.15 K (Hartree): -363.867038
Free energy at 298.15 K (Hartree): -363.905922
Heat capacity at 298.15 K (cal/mol K): 26.791
Atomization energy at 0 K (kcal/mol): -1658.735955294
Atomization energy at 298.15 K (kcal/mol): -1669.507774788
Atomization enthalpy at 298.15 K (kcal/mol): -1678.990690796
Atomization free energy at 298.15 K (kcal/mol): -1544.455271232