Molecule SMILES: CCc1[nH]c(=O)ncn1
Rotational constants A, B, C (GHz): 3.9306, 1.14794, 0.89826
Dipole moment mu (Debye): 5.2577
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1252.0213
Zero-point vibrational energy (Hartree): 0.126131
Internal energy at 0 K (Hartree): -434.14728
Internal energy at 298.15 K (Hartree): -434.1392
Enthalpy at 298.15 K (Hartree): -434.138255
Free energy at 298.15 K (Hartree): -434.181021
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1628.6036006231
Atomization energy at 298.15 K (kcal/mol): -1637.7533093521
Atomization enthalpy at 298.15 K (kcal/mol): -1646.642601846
Atomization free energy at 298.15 K (kcal/mol): -1519.653605516