Molecule SMILES: c1cn2c(n1)CCC2
Rotational constants A, B, C (GHz): 4.71135, 2.11276, 1.50967
Dipole moment mu (Debye): 3.8377
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 817.529
Zero-point vibrational energy (Hartree): 0.135316
Internal energy at 0 K (Hartree): -342.837633
Internal energy at 298.15 K (Hartree): -342.831537
Enthalpy at 298.15 K (Hartree): -342.830593
Free energy at 298.15 K (Hartree): -342.867819
Heat capacity at 298.15 K (cal/mol K): 23.76
Atomization energy at 0 K (kcal/mol): -1623.425396355
Atomization energy at 298.15 K (kcal/mol): -1633.8207104491
Atomization enthalpy at 298.15 K (kcal/mol): -1642.711257961
Atomization free energy at 298.15 K (kcal/mol): -1515.250374863