Molecule SMILES: c1c(nnn1CC=O)N
Rotational constants A, B, C (GHz): 4.87313, 0.87069, 0.7865
Dipole moment mu (Debye): 3.1455
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1390.8312
Zero-point vibrational energy (Hartree): 0.112598
Internal energy at 0 K (Hartree): -450.123209
Internal energy at 298.15 K (Hartree): -450.114766
Enthalpy at 298.15 K (Hartree): -450.113822
Free energy at 298.15 K (Hartree): -450.157566
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1464.89466014
Atomization energy at 298.15 K (kcal/mol): -1472.927402849
Atomization enthalpy at 298.15 K (kcal/mol): -1481.224326847
Atomization free energy at 298.15 K (kcal/mol): -1362.708584544