Molecule SMILES: O=C1CN2CC3OC3C12
Rotational constants A, B, C (GHz): 3.2566, 1.66935, 1.36773
Dipole moment mu (Debye): 3.2543
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 934.7147
Zero-point vibrational energy (Hartree): 0.125358
Internal energy at 0 K (Hartree): -437.860404
Internal energy at 298.15 K (Hartree): -437.853666
Enthalpy at 298.15 K (Hartree): -437.852722
Free energy at 298.15 K (Hartree): -437.891622
Heat capacity at 298.15 K (cal/mol K): 26.63
Atomization energy at 0 K (kcal/mol): -1609.4614385781
Atomization energy at 298.15 K (kcal/mol): -1619.453891894
Atomization enthalpy at 298.15 K (kcal/mol): -1628.3438118971
Atomization free energy at 298.15 K (kcal/mol): -1499.28842843