Molecule SMILES: N=C1OCC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.61126, 1.27717, 1.1325
Dipole moment mu (Debye): 4.8293
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1116.3547
Zero-point vibrational energy (Hartree): 0.148947
Internal energy at 0 K (Hartree): -439.082726
Internal energy at 298.15 K (Hartree): -439.074761
Enthalpy at 298.15 K (Hartree): -439.073817
Free energy at 298.15 K (Hartree): -439.115977
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1748.627874562
Atomization energy at 298.15 K (kcal/mol): -1759.627479823
Atomization enthalpy at 298.15 K (kcal/mol): -1769.703391836
Atomization free energy at 298.15 K (kcal/mol): -1626.359628439