Molecule SMILES: c1c(ncn1CC=O)N
Rotational constants A, B, C (GHz): 4.62768, 0.86587, 0.77429
Dipole moment mu (Debye): 0.506
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1418.874
Zero-point vibrational energy (Hartree): 0.124605
Internal energy at 0 K (Hartree): -434.101625
Internal energy at 298.15 K (Hartree): -434.092992
Enthalpy at 298.15 K (Hartree): -434.092048
Free energy at 298.15 K (Hartree): -434.136107
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1599.954677228
Atomization energy at 298.15 K (kcal/mol): -1608.75737348
Atomization enthalpy at 298.15 K (kcal/mol): -1617.647293483
Atomization free energy at 298.15 K (kcal/mol): -1491.46966629