Molecule SMILES: CCC12CCC1OC=N2
Rotational constants A, B, C (GHz): 2.71718, 1.52091, 1.21567
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1105.8517
Zero-point vibrational energy (Hartree): 0.172066
Internal energy at 0 K (Hartree): -403.163027
Internal energy at 298.15 K (Hartree): -403.154764
Enthalpy at 298.15 K (Hartree): -403.153819
Free energy at 298.15 K (Hartree): -403.19608
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1935.3507076201
Atomization energy at 298.15 K (kcal/mol): -1947.9410481961
Atomization enthalpy at 298.15 K (kcal/mol): -1959.20232471
Atomization free energy at 298.15 K (kcal/mol): -1799.8432766151