Molecule SMILES: CC1C=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.72424, 1.61404, 1.20675
Dipole moment mu (Debye): 4.5565
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1058.3945
Zero-point vibrational energy (Hartree): 0.149036
Internal energy at 0 K (Hartree): -401.960032
Internal energy at 298.15 K (Hartree): -401.952146
Enthalpy at 298.15 K (Hartree): -401.951202
Free energy at 298.15 K (Hartree): -401.99318
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1808.3121380791
Atomization energy at 298.15 K (kcal/mol): -1819.3619440601
Atomization enthalpy at 298.15 K (kcal/mol): -1829.437856073
Atomization free energy at 298.15 K (kcal/mol): -1686.2352822011