Molecule SMILES: N=C1OCC=CC2CC12
Rotational constants A, B, C (GHz): 2.40771, 1.80392, 1.23746
Dipole moment mu (Debye): 3.226
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1037.607
Zero-point vibrational energy (Hartree): 0.150217
Internal energy at 0 K (Hartree): -401.939461
Internal energy at 298.15 K (Hartree): -401.93192
Enthalpy at 298.15 K (Hartree): -401.930976
Free energy at 298.15 K (Hartree): -401.971576
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1795.40365044
Atomization energy at 298.15 K (kcal/mol): -1806.669947026
Atomization enthalpy at 298.15 K (kcal/mol): -1816.745859039
Atomization free energy at 298.15 K (kcal/mol): -1672.678577765