Molecule SMILES: CC1=NC2CC2(C)O1
Rotational constants A, B, C (GHz): 4.14514, 1.81586, 1.48194
Dipole moment mu (Debye): 1.4321
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 899.4868
Zero-point vibrational energy (Hartree): 0.141874
Internal energy at 0 K (Hartree): -363.879497
Internal energy at 298.15 K (Hartree): -363.871927
Enthalpy at 298.15 K (Hartree): -363.870983
Free energy at 298.15 K (Hartree): -363.910983
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1661.623751712
Atomization energy at 298.15 K (kcal/mol): -1671.9826702841
Atomization enthalpy at 298.15 K (kcal/mol): -1681.466213801
Atomization free energy at 298.15 K (kcal/mol): -1547.631094281