Molecule SMILES: O=CN1C2CC=CC12
Rotational constants A, B, C (GHz): 3.66206, 1.96214, 1.80053
Dipole moment mu (Debye): 3.6278
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 785.9064
Zero-point vibrational energy (Hartree): 0.119995
Internal energy at 0 K (Hartree): -362.662046
Internal energy at 298.15 K (Hartree): -362.655487
Enthalpy at 298.15 K (Hartree): -362.654543
Free energy at 298.15 K (Hartree): -362.69287
Heat capacity at 298.15 K (cal/mol K): 24.811
Atomization energy at 0 K (kcal/mol): -1525.513912067
Atomization energy at 298.15 K (kcal/mol): -1534.73013675
Atomization enthalpy at 298.15 K (kcal/mol): -1543.027688257
Atomization free energy at 298.15 K (kcal/mol): -1424.47680545