Molecule SMILES: c1c(nnnn1)C2CC2
Rotational constants A, B, C (GHz): 4.63823, 1.15116, 0.99431
Dipole moment mu (Debye): 5.8016
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1154.3532
Zero-point vibrational energy (Hartree): 0.112792
Internal energy at 0 K (Hartree): -412.921339
Internal energy at 298.15 K (Hartree): -412.91401
Enthalpy at 298.15 K (Hartree): -412.913066
Free energy at 298.15 K (Hartree): -412.95379
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1474.895271073
Atomization energy at 298.15 K (kcal/mol): -1483.6276863171
Atomization enthalpy at 298.15 K (kcal/mol): -1491.9246103151
Atomization free energy at 298.15 K (kcal/mol): -1371.7691869951