Molecule SMILES: C1CC(=CC(=O)NC1)N
Rotational constants A, B, C (GHz): 2.20764, 1.53905, 0.94696
Dipole moment mu (Debye): 5.1469
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1228.4595
Zero-point vibrational energy (Hartree): 0.162306
Internal energy at 0 K (Hartree): -419.257175
Internal energy at 298.15 K (Hartree): -419.248634
Enthalpy at 298.15 K (Hartree): -419.24769
Free energy at 298.15 K (Hartree): -419.29041
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1845.825253608
Atomization energy at 298.15 K (kcal/mol): -1857.351966429
Atomization enthalpy at 298.15 K (kcal/mol): -1868.020874447
Atomization free energy at 298.15 K (kcal/mol): -1716.809403208