Molecule SMILES: O=C1CC2OC2CN1
Rotational constants A, B, C (GHz): 3.79996, 2.00972, 1.52284
Dipole moment mu (Debye): 4.0982
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 818.4397
Zero-point vibrational energy (Hartree): 0.121035
Internal energy at 0 K (Hartree): -399.824879
Internal energy at 298.15 K (Hartree): -399.818222
Enthalpy at 298.15 K (Hartree): -399.817278
Free energy at 298.15 K (Hartree): -399.855966
Heat capacity at 298.15 K (cal/mol K): 25.132
Atomization energy at 0 K (kcal/mol): -1491.0172323011
Atomization energy at 298.15 K (kcal/mol): -1500.171333593
Atomization enthalpy at 298.15 K (kcal/mol): -1508.4688851
Atomization free energy at 298.15 K (kcal/mol): -1389.889136879