Molecule SMILES: OC1(CC1)C12CCC1N2
Rotational constants A, B, C (GHz): 3.08528, 1.37895, 1.14513
Dipole moment mu (Debye): 2.5713
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1133.5963
Zero-point vibrational energy (Hartree): 0.171292
Internal energy at 0 K (Hartree): -403.091848
Internal energy at 298.15 K (Hartree): -403.083634
Enthalpy at 298.15 K (Hartree): -403.082689
Free energy at 298.15 K (Hartree): -403.124512
Heat capacity at 298.15 K (cal/mol K): 32.924
Atomization energy at 0 K (kcal/mol): -1890.6852445091
Atomization energy at 298.15 K (kcal/mol): -1903.3063330261
Atomization enthalpy at 298.15 K (kcal/mol): -1914.56760954
Atomization free energy at 298.15 K (kcal/mol): -1754.9337125031