Molecule SMILES: CC(CO)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.96556, 0.98991, 0.85854
Dipole moment mu (Debye): 2.0174
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1342.5154
Zero-point vibrational energy (Hartree): 0.147726
Internal energy at 0 K (Hartree): -439.116309
Internal energy at 298.15 K (Hartree): -439.107338
Enthalpy at 298.15 K (Hartree): -439.106394
Free energy at 298.15 K (Hartree): -439.151363
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1769.701509309
Atomization energy at 298.15 K (kcal/mol): -1780.069840516
Atomization enthalpy at 298.15 K (kcal/mol): -1790.145752529
Atomization free energy at 298.15 K (kcal/mol): -1648.564661913