Molecule SMILES: Cc1cccn1C2CC2
Rotational constants A, B, C (GHz): 2.87674, 1.37135, 1.00966
Dipole moment mu (Debye): 2.0055
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1222.7781
Zero-point vibrational energy (Hartree): 0.172067
Internal energy at 0 K (Hartree): -366.033929
Internal energy at 298.15 K (Hartree): -366.025412
Enthalpy at 298.15 K (Hartree): -366.024468
Free energy at 298.15 K (Hartree): -366.068209
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1991.016403501
Atomization energy at 298.15 K (kcal/mol): -2003.4479843001
Atomization enthalpy at 298.15 K (kcal/mol): -2014.709888323
Atomization free energy at 298.15 K (kcal/mol): -1856.5349497111