Molecule SMILES: c1c(c(no1)C2CC2)N
Rotational constants A, B, C (GHz): 2.92558, 1.34698, 0.99105
Dipole moment mu (Debye): 3.7105
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1184.4948
Zero-point vibrational energy (Hartree): 0.13726
Internal energy at 0 K (Hartree): -417.98268
Internal energy at 298.15 K (Hartree): -417.974554
Enthalpy at 298.15 K (Hartree): -417.97361
Free energy at 298.15 K (Hartree): -418.016094
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1673.919790567
Atomization energy at 298.15 K (kcal/mol): -1683.929814135
Atomization enthalpy at 298.15 K (kcal/mol): -1693.412730143
Atomization free energy at 298.15 K (kcal/mol): -1558.38722605