Molecule SMILES: N=C1OCC2C3CC2C13
Rotational constants A, B, C (GHz): 3.18274, 1.70379, 1.28592
Dipole moment mu (Debye): 3.3935
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 991.2865
Zero-point vibrational energy (Hartree): 0.151241
Internal energy at 0 K (Hartree): -401.921351
Internal energy at 298.15 K (Hartree): -401.914674
Enthalpy at 298.15 K (Hartree): -401.91373
Free energy at 298.15 K (Hartree): -401.952511
Heat capacity at 298.15 K (cal/mol K): 27.107
Atomization energy at 0 K (kcal/mol): -1784.03946245
Atomization energy at 298.15 K (kcal/mol): -1795.847926812
Atomization enthalpy at 298.15 K (kcal/mol): -1805.923838825
Atomization free energy at 298.15 K (kcal/mol): -1660.71511868