Molecule SMILES: CC1OCC2CC3C1N23
Rotational constants A, B, C (GHz): 2.73108, 1.78665, 1.42043
Dipole moment mu (Debye): 0.7085
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 995.1923
Zero-point vibrational energy (Hartree): 0.173511
Internal energy at 0 K (Hartree): -403.112721
Internal energy at 298.15 K (Hartree): -403.105354
Enthalpy at 298.15 K (Hartree): -403.10441
Free energy at 298.15 K (Hartree): -403.144194
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1903.7832398661
Atomization energy at 298.15 K (kcal/mol): -1916.935828506
Atomization enthalpy at 298.15 K (kcal/mol): -1928.197732529
Atomization free energy at 298.15 K (kcal/mol): -1767.2843446411