Molecule SMILES: c1c[nH]cc1CN2CC2
Rotational constants A, B, C (GHz): 3.69487, 1.08021, 1.04324
Dipole moment mu (Debye): 3.2679
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1225.8613
Zero-point vibrational energy (Hartree): 0.161653
Internal energy at 0 K (Hartree): -382.068014
Internal energy at 298.15 K (Hartree): -382.059945
Enthalpy at 298.15 K (Hartree): -382.059001
Free energy at 298.15 K (Hartree): -382.101225
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1863.800876422
Atomization energy at 298.15 K (kcal/mol): -1875.6244010001
Atomization enthalpy at 298.15 K (kcal/mol): -1886.293309018
Atomization free energy at 298.15 K (kcal/mol): -1735.025989478