Molecule SMILES: Cc1cnnn1C(=O)C
Rotational constants A, B, C (GHz): 2.62385, 1.68859, 1.04049
Dipole moment mu (Debye): 1.6672
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1102.1504
Zero-point vibrational energy (Hartree): 0.123758
Internal energy at 0 K (Hartree): -434.104119
Internal energy at 298.15 K (Hartree): -434.095631
Enthalpy at 298.15 K (Hartree): -434.094687
Free energy at 298.15 K (Hartree): -434.137626
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1601.519684674
Atomization energy at 298.15 K (kcal/mol): -1610.413369731
Atomization enthalpy at 298.15 K (kcal/mol): -1619.303289734
Atomization free energy at 298.15 K (kcal/mol): -1492.422852461