Molecule SMILES: CCC1C=CC2(C)NC12
Rotational constants A, B, C (GHz): 4.00236, 1.05913, 0.93663
Dipole moment mu (Debye): 1.5378
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1359.485
Zero-point vibrational energy (Hartree): 0.194545
Internal energy at 0 K (Hartree): -367.20502
Internal energy at 298.15 K (Hartree): -367.195943
Enthalpy at 298.15 K (Hartree): -367.194999
Free energy at 298.15 K (Hartree): -367.238561
Heat capacity at 298.15 K (cal/mol K): 35.183
Atomization energy at 0 K (kcal/mol): -2098.0349259061
Atomization energy at 298.15 K (kcal/mol): -2111.8922071531
Atomization enthalpy at 298.15 K (kcal/mol): -2124.340103186
Atomization free energy at 298.15 K (kcal/mol): -1949.7187811931