Molecule SMILES: Cc1cn(cc1CO)C
Rotational constants A, B, C (GHz): 2.19599, 1.34274, 0.84679
Dipole moment mu (Debye): 0.4862
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1380.7455
Zero-point vibrational energy (Hartree): 0.17001
Internal energy at 0 K (Hartree): -403.18138
Internal energy at 298.15 K (Hartree): -403.1712
Enthalpy at 298.15 K (Hartree): -403.170256
Free energy at 298.15 K (Hartree): -403.217481
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1946.867380297
Atomization energy at 298.15 K (kcal/mol): -1958.2547861201
Atomization enthalpy at 298.15 K (kcal/mol): -1969.516690143
Atomization free energy at 298.15 K (kcal/mol): -1813.2725967241