Molecule SMILES: CCC(O)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.98674, 1.00913, 0.86602
Dipole moment mu (Debye): 2.0106
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1329.5538
Zero-point vibrational energy (Hartree): 0.135595
Internal energy at 0 K (Hartree): -455.146524
Internal energy at 298.15 K (Hartree): -455.137741
Enthalpy at 298.15 K (Hartree): -455.136797
Free energy at 298.15 K (Hartree): -455.18079
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1640.0575224
Atomization energy at 298.15 K (kcal/mol): -1649.6546450461
Atomization enthalpy at 298.15 K (kcal/mol): -1659.1375610541
Atomization free energy at 298.15 K (kcal/mol): -1524.8035718791