Molecule SMILES: c1c(=O)nc2n(n1)CC2
Rotational constants A, B, C (GHz): 4.13159, 1.45862, 1.09308
Dipole moment mu (Debye): 6.2481
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1027.2016
Zero-point vibrational energy (Hartree): 0.103422
Internal energy at 0 K (Hartree): -432.875506
Internal energy at 298.15 K (Hartree): -432.868727
Enthalpy at 298.15 K (Hartree): -432.867783
Free energy at 298.15 K (Hartree): -432.907121
Heat capacity at 298.15 K (cal/mol K): 25.276
Atomization energy at 0 K (kcal/mol): -1458.405589571
Atomization energy at 298.15 K (kcal/mol): -1466.594582021
Atomization enthalpy at 298.15 K (kcal/mol): -1474.298510014
Atomization free energy at 298.15 K (kcal/mol): -1361.492472102