Molecule SMILES: Cc1c(n2c(n1)CC2)O
Rotational constants A, B, C (GHz): 3.12319, 1.51012, 1.04295
Dipole moment mu (Debye): 2.3079
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1128.7905
Zero-point vibrational energy (Hartree): 0.136537
Internal energy at 0 K (Hartree): -418.010632
Internal energy at 298.15 K (Hartree): -418.002124
Enthalpy at 298.15 K (Hartree): -418.00118
Free energy at 298.15 K (Hartree): -418.04405
Heat capacity at 298.15 K (cal/mol K): 30.772
Atomization energy at 0 K (kcal/mol): -1691.459922135
Atomization energy at 298.15 K (kcal/mol): -1701.230237265
Atomization enthalpy at 298.15 K (kcal/mol): -1710.713153273
Atomization free energy at 298.15 K (kcal/mol): -1575.9298676541