Molecule SMILES: CC1CC2N3CC2(C3)O1
Rotational constants A, B, C (GHz): 3.80086, 1.35649, 1.26254
Dipole moment mu (Debye): 1.4497
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1077.9303
Zero-point vibrational energy (Hartree): 0.17259
Internal energy at 0 K (Hartree): -403.04975
Internal energy at 298.15 K (Hartree): -403.042365
Enthalpy at 298.15 K (Hartree): -403.041421
Free energy at 298.15 K (Hartree): -403.081517
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1864.2683706271
Atomization energy at 298.15 K (kcal/mol): -1877.4096641051
Atomization enthalpy at 298.15 K (kcal/mol): -1888.671568128
Atomization free energy at 298.15 K (kcal/mol): -1727.9539630481