Molecule SMILES: Cc1cn(c(n1)CO)C
Rotational constants A, B, C (GHz): 3.04976, 1.18437, 0.90807
Dipole moment mu (Debye): 2.4448
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1313.9883
Zero-point vibrational energy (Hartree): 0.159648
Internal energy at 0 K (Hartree): -419.250684
Internal energy at 298.15 K (Hartree): -419.241164
Enthalpy at 298.15 K (Hartree): -419.24022
Free energy at 298.15 K (Hartree): -419.28522
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -1841.752092689
Atomization energy at 298.15 K (kcal/mol): -1852.6644741991
Atomization enthalpy at 298.15 K (kcal/mol): -1863.333382217
Atomization free energy at 298.15 K (kcal/mol): -1713.552631498