Molecule SMILES: CCC1=CC(C)C2NC12
Rotational constants A, B, C (GHz): 3.27401, 1.10786, 0.94018
Dipole moment mu (Debye): 1.4694
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1364.2382
Zero-point vibrational energy (Hartree): 0.194964
Internal energy at 0 K (Hartree): -367.20568
Internal energy at 298.15 K (Hartree): -367.196585
Enthalpy at 298.15 K (Hartree): -367.195641
Free energy at 298.15 K (Hartree): -367.239596
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -2098.449081846
Atomization energy at 298.15 K (kcal/mol): -2112.2950679311
Atomization enthalpy at 298.15 K (kcal/mol): -2124.742963964
Atomization free energy at 298.15 K (kcal/mol): -1950.3682530081