Molecule SMILES: Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 9.49204, 3.5053, 2.60151
Dipole moment mu (Debye): 4.8091
Isotropic polarizability alpha (Bohr^3): 47.65
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 483.3848
Zero-point vibrational energy (Hartree): 0.086723
Internal energy at 0 K (Hartree): -281.476832
Internal energy at 298.15 K (Hartree): -281.471555
Enthalpy at 298.15 K (Hartree): -281.470611
Free energy at 298.15 K (Hartree): -281.50559
Heat capacity at 298.15 K (cal/mol K): 18.283
Atomization energy at 0 K (kcal/mol): -1056.454072112
Atomization energy at 298.15 K (kcal/mol): -1062.91866983
Atomization enthalpy at 298.15 K (kcal/mol): -1068.845492335
Atomization free energy at 298.15 K (kcal/mol): -985.385540317