Molecule SMILES: C1C2N1CC21CC=CC1
Rotational constants A, B, C (GHz): 3.76191, 1.31403, 1.20873
Dipole moment mu (Debye): 1.619
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1096.5179
Zero-point vibrational energy (Hartree): 0.172923
Internal energy at 0 K (Hartree): -365.974068
Internal energy at 298.15 K (Hartree): -365.96669
Enthalpy at 298.15 K (Hartree): -365.965746
Free energy at 298.15 K (Hartree): -366.005859
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1953.453087252
Atomization energy at 298.15 K (kcal/mol): -1966.5994008021
Atomization enthalpy at 298.15 K (kcal/mol): -1977.861304825
Atomization free energy at 298.15 K (kcal/mol): -1817.409763561