Molecule SMILES: O=C1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.41585, 2.31366, 1.57429
Dipole moment mu (Debye): 3.4128
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 798.4029
Zero-point vibrational energy (Hartree): 0.120784
Internal energy at 0 K (Hartree): -362.662668
Internal energy at 298.15 K (Hartree): -362.656323
Enthalpy at 298.15 K (Hartree): -362.655379
Free energy at 298.15 K (Hartree): -362.693065
Heat capacity at 298.15 K (cal/mol K): 24.756
Atomization energy at 0 K (kcal/mol): -1525.9042226651
Atomization energy at 298.15 K (kcal/mol): -1535.2547342741
Atomization enthalpy at 298.15 K (kcal/mol): -1543.552285781
Atomization free energy at 298.15 K (kcal/mol): -1424.599169705