Molecule SMILES: Cc1c(cnn1C=O)N
Rotational constants A, B, C (GHz): 3.30346, 1.28971, 0.93401
Dipole moment mu (Debye): 5.7328
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1192.6321
Zero-point vibrational energy (Hartree): 0.124732
Internal energy at 0 K (Hartree): -434.100856
Internal energy at 298.15 K (Hartree): -434.092079
Enthalpy at 298.15 K (Hartree): -434.091135
Free energy at 298.15 K (Hartree): -434.134585
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1599.472122807
Atomization energy at 298.15 K (kcal/mol): -1608.184457763
Atomization enthalpy at 298.15 K (kcal/mol): -1617.074377766
Atomization free energy at 298.15 K (kcal/mol): -1490.514597592