Molecule SMILES: CC12CC3C1N2CC3O
Rotational constants A, B, C (GHz): 3.85513, 1.32892, 1.22327
Dipole moment mu (Debye): 1.5221
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1089.8341
Zero-point vibrational energy (Hartree): 0.172043
Internal energy at 0 K (Hartree): -403.118684
Internal energy at 298.15 K (Hartree): -403.110762
Enthalpy at 298.15 K (Hartree): -403.109817
Free energy at 298.15 K (Hartree): -403.150634
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1907.525076033
Atomization energy at 298.15 K (kcal/mol): -1920.3293971781
Atomization enthalpy at 298.15 K (kcal/mol): -1931.590673692
Atomization free energy at 298.15 K (kcal/mol): -1771.3255026011