Molecule SMILES: c1cnc([nH]1)C2CCC2
Rotational constants A, B, C (GHz): 4.82161, 0.99265, 0.94635
Dipole moment mu (Debye): 3.3824
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1300.6417
Zero-point vibrational energy (Hartree): 0.162527
Internal energy at 0 K (Hartree): -382.102944
Internal energy at 298.15 K (Hartree): -382.095168
Enthalpy at 298.15 K (Hartree): -382.094224
Free energy at 298.15 K (Hartree): -382.136162
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1885.719765792
Atomization energy at 298.15 K (kcal/mol): -1897.7271505071
Atomization enthalpy at 298.15 K (kcal/mol): -1908.396058525
Atomization free energy at 298.15 K (kcal/mol): -1756.9492714111