Molecule SMILES: Cc1c(=O)cnn(n1)C
Rotational constants A, B, C (GHz): 3.07798, 1.45933, 1.00228
Dipole moment mu (Debye): 3.7847
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1146.0659
Zero-point vibrational energy (Hartree): 0.124097
Internal energy at 0 K (Hartree): -434.076086
Internal energy at 298.15 K (Hartree): -434.067496
Enthalpy at 298.15 K (Hartree): -434.066552
Free energy at 298.15 K (Hartree): -434.111023
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1583.928724877
Atomization energy at 298.15 K (kcal/mol): -1592.758404016
Atomization enthalpy at 298.15 K (kcal/mol): -1601.648324019
Atomization free energy at 298.15 K (kcal/mol): -1475.729230534