Molecule SMILES: CCC12OC=NC1C2O
Rotational constants A, B, C (GHz): 2.74514, 1.45416, 1.26768
Dipole moment mu (Debye): 1.2519
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1075.1331
Zero-point vibrational energy (Hartree): 0.147185
Internal energy at 0 K (Hartree): -439.078302
Internal energy at 298.15 K (Hartree): -439.069634
Enthalpy at 298.15 K (Hartree): -439.06869
Free energy at 298.15 K (Hartree): -439.111797
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1745.8517747461
Atomization energy at 298.15 K (kcal/mol): -1756.41024118
Atomization enthalpy at 298.15 K (kcal/mol): -1766.486153193
Atomization free energy at 298.15 K (kcal/mol): -1623.736640819