Molecule SMILES: CC12COCC3C1CN23
Rotational constants A, B, C (GHz): 2.71153, 1.96211, 1.35564
Dipole moment mu (Debye): 2.3754
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 988.6721
Zero-point vibrational energy (Hartree): 0.172967
Internal energy at 0 K (Hartree): -403.071938
Internal energy at 298.15 K (Hartree): -403.064495
Enthalpy at 298.15 K (Hartree): -403.063551
Free energy at 298.15 K (Hartree): -403.103475
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1878.1915403191
Atomization energy at 298.15 K (kcal/mol): -1891.2964382751
Atomization enthalpy at 298.15 K (kcal/mol): -1902.558342298
Atomization free energy at 298.15 K (kcal/mol): -1741.73280567