Molecule SMILES: N=C1OCC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.14767, 1.69922, 1.35999
Dipole moment mu (Debye): 3.1713
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 970.4529
Zero-point vibrational energy (Hartree): 0.150605
Internal energy at 0 K (Hartree): -401.890174
Internal energy at 298.15 K (Hartree): -401.883517
Enthalpy at 298.15 K (Hartree): -401.882572
Free energy at 298.15 K (Hartree): -401.92103
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1764.475614357
Atomization energy at 298.15 K (kcal/mol): -1776.296628899
Atomization enthalpy at 298.15 K (kcal/mol): -1786.371913403
Atomization free energy at 298.15 K (kcal/mol): -1640.960507851