Molecule SMILES: CC1C2C(O)C=CCN12
Rotational constants A, B, C (GHz): 2.14503, 1.81177, 1.37691
Dipole moment mu (Debye): 1.7868
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1039.5267
Zero-point vibrational energy (Hartree): 0.171996
Internal energy at 0 K (Hartree): -403.122456
Internal energy at 298.15 K (Hartree): -403.114024
Enthalpy at 298.15 K (Hartree): -403.11308
Free energy at 298.15 K (Hartree): -403.155049
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1909.8920399811
Atomization energy at 298.15 K (kcal/mol): -1922.376331536
Atomization enthalpy at 298.15 K (kcal/mol): -1933.638235559
Atomization free energy at 298.15 K (kcal/mol): -1774.0959548361