Molecule SMILES: O=C1OC2(CC12)C1CN1
Rotational constants A, B, C (GHz): 3.42041, 1.29055, 1.08898
Dipole moment mu (Debye): 3.0568
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1103.6752
Zero-point vibrational energy (Hartree): 0.124788
Internal energy at 0 K (Hartree): -437.851167
Internal energy at 298.15 K (Hartree): -437.843663
Enthalpy at 298.15 K (Hartree): -437.842719
Free energy at 298.15 K (Hartree): -437.883697
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1603.665137945
Atomization energy at 298.15 K (kcal/mol): -1613.176919367
Atomization enthalpy at 298.15 K (kcal/mol): -1622.06683937
Atomization free energy at 298.15 K (kcal/mol): -1494.315419605