Molecule SMILES: CC1=NC2(C)CC2O1
Rotational constants A, B, C (GHz): 4.25215, 1.77037, 1.46619
Dipole moment mu (Debye): 0.9865
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 907.5263
Zero-point vibrational energy (Hartree): 0.141825
Internal energy at 0 K (Hartree): -363.878054
Internal energy at 298.15 K (Hartree): -363.870469
Enthalpy at 298.15 K (Hartree): -363.869525
Free energy at 298.15 K (Hartree): -363.909562
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1660.718256225
Atomization energy at 298.15 K (kcal/mol): -1671.0677621621
Atomization enthalpy at 298.15 K (kcal/mol): -1680.551305679
Atomization free energy at 298.15 K (kcal/mol): -1546.739403992