Molecule SMILES: OC12CC1(O)C1CN1C2
Rotational constants A, B, C (GHz): 2.52738, 1.81072, 1.45398
Dipole moment mu (Debye): 2.4532
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 956.866
Zero-point vibrational energy (Hartree): 0.147742
Internal energy at 0 K (Hartree): -439.037589
Internal energy at 298.15 K (Hartree): -439.029721
Enthalpy at 298.15 K (Hartree): -439.028777
Free energy at 298.15 K (Hartree): -439.069312
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1720.3040008291
Atomization energy at 298.15 K (kcal/mol): -1731.364474463
Atomization enthalpy at 298.15 K (kcal/mol): -1741.440386476
Atomization free energy at 298.15 K (kcal/mol): -1597.076920954