Molecule SMILES: O=C1OC2CC12C1CN1
Rotational constants A, B, C (GHz): 2.84133, 1.53128, 1.1887
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1039.2626
Zero-point vibrational energy (Hartree): 0.12482
Internal energy at 0 K (Hartree): -437.847617
Internal energy at 298.15 K (Hartree): -437.840045
Enthalpy at 298.15 K (Hartree): -437.839101
Free energy at 298.15 K (Hartree): -437.880313
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1601.4374809951
Atomization energy at 298.15 K (kcal/mol): -1610.906591805
Atomization enthalpy at 298.15 K (kcal/mol): -1619.796511808
Atomization free energy at 298.15 K (kcal/mol): -1492.191929149