Molecule SMILES: c1c(n[nH]n1)CC2CC2
Rotational constants A, B, C (GHz): 4.80166, 0.90101, 0.84726
Dipole moment mu (Debye): 0.4632
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1385.1562
Zero-point vibrational energy (Hartree): 0.150435
Internal energy at 0 K (Hartree): -398.123296
Internal energy at 298.15 K (Hartree): -398.115318
Enthalpy at 298.15 K (Hartree): -398.114374
Free energy at 298.15 K (Hartree): -398.15738
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1749.886657616
Atomization energy at 298.15 K (kcal/mol): -1760.8781052601
Atomization enthalpy at 298.15 K (kcal/mol): -1770.954017273
Atomization free energy at 298.15 K (kcal/mol): -1628.0369599961