Molecule SMILES: CN=C1OCC2CC12C
Rotational constants A, B, C (GHz): 2.59444, 1.51691, 1.09959
Dipole moment mu (Debye): 2.5202
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1172.2376
Zero-point vibrational energy (Hartree): 0.171052
Internal energy at 0 K (Hartree): -403.161996
Internal energy at 298.15 K (Hartree): -403.153043
Enthalpy at 298.15 K (Hartree): -403.152099
Free energy at 298.15 K (Hartree): -403.195593
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1934.703745841
Atomization energy at 298.15 K (kcal/mol): -1946.861105207
Atomization enthalpy at 298.15 K (kcal/mol): -1958.12300923
Atomization free energy at 298.15 K (kcal/mol): -1799.537679732