Molecule SMILES: Cc1cc(co1)N(C)C
Rotational constants A, B, C (GHz): 4.01841, 1.01642, 0.8341
Dipole moment mu (Debye): 1.1752
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1420.5478
Zero-point vibrational energy (Hartree): 0.170104
Internal energy at 0 K (Hartree): -403.170237
Internal energy at 298.15 K (Hartree): -403.160661
Enthalpy at 298.15 K (Hartree): -403.159717
Free energy at 298.15 K (Hartree): -403.204804
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -1939.87504751
Atomization energy at 298.15 K (kcal/mol): -1951.6414687691
Atomization enthalpy at 298.15 K (kcal/mol): -1962.903372792
Atomization free energy at 298.15 K (kcal/mol): -1805.317665131