Molecule SMILES: CC1C2COC(=O)CN12
Rotational constants A, B, C (GHz): 2.55129, 1.55106, 1.42622
Dipole moment mu (Debye): 3.4928
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1009.895
Zero-point vibrational energy (Hartree): 0.148527
Internal energy at 0 K (Hartree): -439.090659
Internal energy at 298.15 K (Hartree): -439.082535
Enthalpy at 298.15 K (Hartree): -439.081591
Free energy at 298.15 K (Hartree): -439.123461
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1753.6059034591
Atomization energy at 298.15 K (kcal/mol): -1764.505734789
Atomization enthalpy at 298.15 K (kcal/mol): -1774.5816468021
Atomization free energy at 298.15 K (kcal/mol): -1631.055905795