Molecule SMILES: Cc1c[nH]c(c1NC)C
Rotational constants A, B, C (GHz): 1.84148, 1.79653, 0.97862
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1270.4341
Zero-point vibrational energy (Hartree): 0.182308
Internal energy at 0 K (Hartree): -383.307001
Internal energy at 298.15 K (Hartree): -383.296684
Enthalpy at 298.15 K (Hartree): -383.295739
Free energy at 298.15 K (Hartree): -383.342554
Heat capacity at 298.15 K (cal/mol K): 37.131
Atomization energy at 0 K (kcal/mol): -2013.424749891
Atomization energy at 298.15 K (kcal/mol): -2025.6147397251
Atomization enthalpy at 298.15 K (kcal/mol): -2037.469012244
Atomization free energy at 298.15 K (kcal/mol): -1872.748527253