Molecule SMILES: Cc1c(c[nH]n1)N2CC2
Rotational constants A, B, C (GHz): 2.92019, 1.43834, 1.01654
Dipole moment mu (Debye): 2.506
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1164.3987
Zero-point vibrational energy (Hartree): 0.14906
Internal energy at 0 K (Hartree): -398.119628
Internal energy at 298.15 K (Hartree): -398.111242
Enthalpy at 298.15 K (Hartree): -398.110297
Free energy at 298.15 K (Hartree): -398.152981
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1747.584954604
Atomization energy at 298.15 K (kcal/mol): -1758.320378576
Atomization enthalpy at 298.15 K (kcal/mol): -1768.39566308
Atomization free energy at 298.15 K (kcal/mol): -1625.276547905