Molecule SMILES: Cc1[nH]c(c(n1)N)CO
Rotational constants A, B, C (GHz): 2.29841, 1.34892, 0.88134
Dipole moment mu (Debye): 2.806
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1311.4826
Zero-point vibrational energy (Hartree): 0.148025
Internal energy at 0 K (Hartree): -435.306387
Internal energy at 298.15 K (Hartree): -435.296626
Enthalpy at 298.15 K (Hartree): -435.295681
Free energy at 298.15 K (Hartree): -435.342036
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -1728.102055172
Atomization energy at 298.15 K (kcal/mol): -1737.9740267601
Atomization enthalpy at 298.15 K (kcal/mol): -1748.049311264
Atomization free energy at 298.15 K (kcal/mol): -1606.978385465