Molecule SMILES: c1c(nn[nH]1)CC2CC2
Rotational constants A, B, C (GHz): 4.79858, 0.91945, 0.84334
Dipole moment mu (Debye): 4.0191
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1378.4828
Zero-point vibrational energy (Hartree): 0.149732
Internal energy at 0 K (Hartree): -398.117502
Internal energy at 298.15 K (Hartree): -398.109507
Enthalpy at 298.15 K (Hartree): -398.108563
Free energy at 298.15 K (Hartree): -398.151447
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1746.2508704701
Atomization energy at 298.15 K (kcal/mol): -1757.2316504611
Atomization enthalpy at 298.15 K (kcal/mol): -1767.307562474
Atomization free energy at 298.15 K (kcal/mol): -1624.3139490991