Molecule SMILES: c1c(n[nH]n1)C2CCC2
Rotational constants A, B, C (GHz): 4.96373, 0.96465, 0.92568
Dipole moment mu (Debye): 0.5569
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1299.3426
Zero-point vibrational energy (Hartree): 0.151268
Internal energy at 0 K (Hartree): -398.12658
Internal energy at 298.15 K (Hartree): -398.119007
Enthalpy at 298.15 K (Hartree): -398.118063
Free energy at 298.15 K (Hartree): -398.159712
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1751.947397172
Atomization energy at 298.15 K (kcal/mol): -1763.1929859611
Atomization enthalpy at 298.15 K (kcal/mol): -1773.268897974
Atomization free energy at 298.15 K (kcal/mol): -1629.5003109841