Molecule SMILES: O=C1C2OC2C1C1CN1
Rotational constants A, B, C (GHz): 2.9541, 1.32649, 1.01891
Dipole moment mu (Debye): 2.7922
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1143.4584
Zero-point vibrational energy (Hartree): 0.123921
Internal energy at 0 K (Hartree): -437.817959
Internal energy at 298.15 K (Hartree): -437.810253
Enthalpy at 298.15 K (Hartree): -437.809309
Free energy at 298.15 K (Hartree): -437.850907
Heat capacity at 298.15 K (cal/mol K): 28.591
Atomization energy at 0 K (kcal/mol): -1582.826819073
Atomization energy at 298.15 K (kcal/mol): -1592.211843677
Atomization enthalpy at 298.15 K (kcal/mol): -1601.10176368
Atomization free energy at 298.15 K (kcal/mol): -1473.739399495