Molecule SMILES: CC1C2OCC3C2N13
Rotational constants A, B, C (GHz): 3.20386, 2.53305, 2.1274
Dipole moment mu (Debye): 0.5146
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 736.9149
Zero-point vibrational energy (Hartree): 0.144089
Internal energy at 0 K (Hartree): -363.813565
Internal energy at 298.15 K (Hartree): -363.807109
Enthalpy at 298.15 K (Hartree): -363.806165
Free energy at 298.15 K (Hartree): -363.843919
Heat capacity at 298.15 K (cal/mol K): 25.596
Atomization energy at 0 K (kcal/mol): -1620.250828324
Atomization energy at 298.15 K (kcal/mol): -1631.308791922
Atomization enthalpy at 298.15 K (kcal/mol): -1640.792335439
Atomization free energy at 298.15 K (kcal/mol): -1505.547830705