Molecule SMILES: Cc1cc([nH]c1)N2CC2
Rotational constants A, B, C (GHz): 4.41755, 1.01924, 0.87454
Dipole moment mu (Debye): 1.624
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1358.7796
Zero-point vibrational energy (Hartree): 0.160241
Internal energy at 0 K (Hartree): -382.078073
Internal energy at 298.15 K (Hartree): -382.069388
Enthalpy at 298.15 K (Hartree): -382.068444
Free energy at 298.15 K (Hartree): -382.111877
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1870.1129894531
Atomization energy at 298.15 K (kcal/mol): -1881.5499684871
Atomization enthalpy at 298.15 K (kcal/mol): -1892.218876505
Atomization free energy at 298.15 K (kcal/mol): -1741.710215346