Molecule SMILES: CCc1c[nH]cc1NC
Rotational constants A, B, C (GHz): 1.95591, 1.50559, 0.91325
Dipole moment mu (Debye): 1.3487
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1340.9627
Zero-point vibrational energy (Hartree): 0.183399
Internal energy at 0 K (Hartree): -383.301901
Internal energy at 298.15 K (Hartree): -383.292116
Enthalpy at 298.15 K (Hartree): -383.291172
Free energy at 298.15 K (Hartree): -383.336586
Heat capacity at 298.15 K (cal/mol K): 36.374
Atomization energy at 0 K (kcal/mol): -2010.224453991
Atomization energy at 298.15 K (kcal/mol): -2022.7482786131
Atomization enthalpy at 298.15 K (kcal/mol): -2034.603178641
Atomization free energy at 298.15 K (kcal/mol): -1869.003553541