Molecule SMILES: C1CC(O1)C1=NC=CO1
Rotational constants A, B, C (GHz): 4.73336, 1.11021, 1.0112
Dipole moment mu (Debye): 1.3213
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1175.8707
Zero-point vibrational energy (Hartree): 0.126201
Internal energy at 0 K (Hartree): -437.891985
Internal energy at 298.15 K (Hartree): -437.884602
Enthalpy at 298.15 K (Hartree): -437.883657
Free energy at 298.15 K (Hartree): -437.92524
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1629.278800307
Atomization energy at 298.15 K (kcal/mol): -1638.866510318
Atomization enthalpy at 298.15 K (kcal/mol): -1647.755802812
Atomization free energy at 298.15 K (kcal/mol): -1520.384025992