Molecule SMILES: CN=C1OC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.72436, 1.28843, 1.07007
Dipole moment mu (Debye): 2.4458
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1203.7927
Zero-point vibrational energy (Hartree): 0.14547
Internal energy at 0 K (Hartree): -439.053057
Internal energy at 298.15 K (Hartree): -439.043889
Enthalpy at 298.15 K (Hartree): -439.042945
Free energy at 298.15 K (Hartree): -439.086907
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1730.0103100411
Atomization energy at 298.15 K (kcal/mol): -1740.255021975
Atomization enthalpy at 298.15 K (kcal/mol): -1750.330933988
Atomization free energy at 298.15 K (kcal/mol): -1608.117941809