Molecule SMILES: O=CC1=NC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.13023, 1.29098, 1.15781
Dipole moment mu (Debye): 3.8398
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1058.7501
Zero-point vibrational energy (Hartree): 0.126001
Internal energy at 0 K (Hartree): -437.885912
Internal energy at 298.15 K (Hartree): -437.878982
Enthalpy at 298.15 K (Hartree): -437.878038
Free energy at 298.15 K (Hartree): -437.917434
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1625.4679381501
Atomization energy at 298.15 K (kcal/mol): -1635.3399097381
Atomization enthalpy at 298.15 K (kcal/mol): -1644.229829741
Atomization free energy at 298.15 K (kcal/mol): -1515.485690738