Molecule SMILES: O=C1CC2(CC=CC2)N1
Rotational constants A, B, C (GHz): 4.4213, 1.0826, 1.04631
Dipole moment mu (Debye): 3.955
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1181.4284
Zero-point vibrational energy (Hartree): 0.148548
Internal energy at 0 K (Hartree): -401.986253
Internal energy at 298.15 K (Hartree): -401.978453
Enthalpy at 298.15 K (Hartree): -401.977509
Free energy at 298.15 K (Hartree): -402.018966
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1824.766051568
Atomization energy at 298.15 K (kcal/mol): -1835.8698233231
Atomization enthalpy at 298.15 K (kcal/mol): -1845.945735336
Atomization free energy at 298.15 K (kcal/mol): -1702.4162292751