Molecule SMILES: CC(O)C1=NC=CO1
Rotational constants A, B, C (GHz): 4.56855, 1.61574, 1.27536
Dipole moment mu (Debye): 2.6073
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 931.2273
Zero-point vibrational energy (Hartree): 0.119081
Internal energy at 0 K (Hartree): -399.832118
Internal energy at 298.15 K (Hartree): -399.824544
Enthalpy at 298.15 K (Hartree): -399.823599
Free energy at 298.15 K (Hartree): -399.864612
Heat capacity at 298.15 K (cal/mol K): 27.22
Atomization energy at 0 K (kcal/mol): -1495.559769952
Atomization energy at 298.15 K (kcal/mol): -1504.138445491
Atomization enthalpy at 298.15 K (kcal/mol): -1512.435369489
Atomization free energy at 298.15 K (kcal/mol): -1395.314579693