Molecule SMILES: c1c(onc1N)C2CC2
Rotational constants A, B, C (GHz): 5.72229, 0.95461, 0.8754
Dipole moment mu (Debye): 3.0111
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1327.2978
Zero-point vibrational energy (Hartree): 0.137445
Internal energy at 0 K (Hartree): -417.996354
Internal energy at 298.15 K (Hartree): -417.988368
Enthalpy at 298.15 K (Hartree): -417.987424
Free energy at 298.15 K (Hartree): -418.029255
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1682.500348633
Atomization energy at 298.15 K (kcal/mol): -1692.598223461
Atomization enthalpy at 298.15 K (kcal/mol): -1702.081139469
Atomization free energy at 298.15 K (kcal/mol): -1566.645871999