Molecule SMILES: O=C1C2OC2CC11CN1
Rotational constants A, B, C (GHz): 2.82729, 1.72301, 1.29179
Dipole moment mu (Debye): 1.9714
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 971.7277
Zero-point vibrational energy (Hartree): 0.125482
Internal energy at 0 K (Hartree): -437.865642
Internal energy at 298.15 K (Hartree): -437.858473
Enthalpy at 298.15 K (Hartree): -437.857529
Free energy at 298.15 K (Hartree): -437.897329
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1612.7483307201
Atomization energy at 298.15 K (kcal/mol): -1622.470327657
Atomization enthalpy at 298.15 K (kcal/mol): -1631.36024766
Atomization free energy at 298.15 K (kcal/mol): -1502.8696222931