Molecule SMILES: c1cc([nH]c1)NC2CC2
Rotational constants A, B, C (GHz): 4.34324, 1.0061, 0.94842
Dipole moment mu (Debye): 2.0733
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.169
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1301.3707
Zero-point vibrational energy (Hartree): 0.161073
Internal energy at 0 K (Hartree): -382.076569
Internal energy at 298.15 K (Hartree): -382.068034
Enthalpy at 298.15 K (Hartree): -382.06709
Free energy at 298.15 K (Hartree): -382.112111
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1869.169215917
Atomization energy at 298.15 K (kcal/mol): -1880.7003213011
Atomization enthalpy at 298.15 K (kcal/mol): -1891.369229319
Atomization free energy at 298.15 K (kcal/mol): -1741.8570524521