Molecule SMILES: N=C1OC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 3.46606, 1.12182, 1.02697
Dipole moment mu (Debye): 2.6633
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1222.5182
Zero-point vibrational energy (Hartree): 0.148092
Internal energy at 0 K (Hartree): -401.900441
Internal energy at 298.15 K (Hartree): -401.892656
Enthalpy at 298.15 K (Hartree): -401.891712
Free energy at 298.15 K (Hartree): -401.933411
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1770.91824926
Atomization energy at 298.15 K (kcal/mol): -1782.03143365
Atomization enthalpy at 298.15 K (kcal/mol): -1792.107345663
Atomization free energy at 298.15 K (kcal/mol): -1648.72969678