Molecule SMILES: c1cnc([nH]1)C2CC2
Rotational constants A, B, C (GHz): 6.00521, 1.44502, 1.28232
Dipole moment mu (Debye): 3.2875
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 958.1749
Zero-point vibrational energy (Hartree): 0.1334
Internal energy at 0 K (Hartree): -342.814524
Internal energy at 298.15 K (Hartree): -342.807684
Enthalpy at 298.15 K (Hartree): -342.806739
Free energy at 298.15 K (Hartree): -342.846302
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1608.924290874
Atomization energy at 298.15 K (kcal/mol): -1618.852738272
Atomization enthalpy at 298.15 K (kcal/mol): -1627.742658275
Atomization free energy at 298.15 K (kcal/mol): -1501.74826371