Molecule SMILES: O=C1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 4.94367, 1.42132, 1.33034
Dipole moment mu (Debye): 3.3642
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 932.7574
Zero-point vibrational energy (Hartree): 0.119762
Internal energy at 0 K (Hartree): -399.795456
Internal energy at 298.15 K (Hartree): -399.788446
Enthalpy at 298.15 K (Hartree): -399.787502
Free energy at 298.15 K (Hartree): -399.827293
Heat capacity at 298.15 K (cal/mol K): 25.638
Atomization energy at 0 K (kcal/mol): -1472.5540349941
Atomization energy at 298.15 K (kcal/mol): -1481.486625609
Atomization enthalpy at 298.15 K (kcal/mol): -1489.784177116
Atomization free energy at 298.15 K (kcal/mol): -1371.896571322