Molecule SMILES: c1[nH]nc(n1)CC2CC2
Rotational constants A, B, C (GHz): 4.76864, 0.9115, 0.87603
Dipole moment mu (Debye): 2.3851
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1366.7672
Zero-point vibrational energy (Hartree): 0.150444
Internal energy at 0 K (Hartree): -398.145433
Internal energy at 298.15 K (Hartree): -398.137482
Enthalpy at 298.15 K (Hartree): -398.136538
Free energy at 298.15 K (Hartree): -398.179312
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1763.7778243491
Atomization energy at 298.15 K (kcal/mol): -1774.786214736
Atomization enthalpy at 298.15 K (kcal/mol): -1784.862126749
Atomization free energy at 298.15 K (kcal/mol): -1641.7994873841