Molecule SMILES: Cn1c(cnc1CO)N
Rotational constants A, B, C (GHz): 2.98035, 1.31161, 0.9701
Dipole moment mu (Debye): 3.2909
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1207.3083
Zero-point vibrational energy (Hartree): 0.148692
Internal energy at 0 K (Hartree): -435.293993
Internal energy at 298.15 K (Hartree): -435.284468
Enthalpy at 298.15 K (Hartree): -435.283524
Free energy at 298.15 K (Hartree): -435.329179
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1720.324708626
Atomization energy at 298.15 K (kcal/mol): -1730.344772338
Atomization enthalpy at 298.15 K (kcal/mol): -1740.420684351
Atomization free energy at 298.15 K (kcal/mol): -1598.910502252