Molecule SMILES: O=CC1C=CC2CCN12
Rotational constants A, B, C (GHz): 3.22068, 1.42591, 1.15586
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1076.6194
Zero-point vibrational energy (Hartree): 0.148361
Internal energy at 0 K (Hartree): -401.93273
Internal energy at 298.15 K (Hartree): -401.925077
Enthalpy at 298.15 K (Hartree): -401.924133
Free energy at 298.15 K (Hartree): -401.965275
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1791.1798873611
Atomization energy at 298.15 K (kcal/mol): -1802.375902939
Atomization enthalpy at 298.15 K (kcal/mol): -1812.451814952
Atomization free energy at 298.15 K (kcal/mol): -1668.7246435561