Molecule SMILES: Cn1c(=O)c(cnn1)N
Rotational constants A, B, C (GHz): 2.50429, 1.90203, 1.08863
Dipole moment mu (Debye): 2.4984
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1040.0693
Zero-point vibrational energy (Hartree): 0.113535
Internal energy at 0 K (Hartree): -450.143174
Internal energy at 298.15 K (Hartree): -450.135019
Enthalpy at 298.15 K (Hartree): -450.134075
Free energy at 298.15 K (Hartree): -450.17575
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1477.422877325
Atomization energy at 298.15 K (kcal/mol): -1485.636342626
Atomization enthalpy at 298.15 K (kcal/mol): -1493.933266624
Atomization free energy at 298.15 K (kcal/mol): -1374.1192082