Molecule SMILES: CC1N2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.67089, 2.0993, 1.73865
Dipole moment mu (Debye): 2.5697
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 878.0115
Zero-point vibrational energy (Hartree): 0.1641
Internal energy at 0 K (Hartree): -365.016922
Internal energy at 298.15 K (Hartree): -365.008637
Enthalpy at 298.15 K (Hartree): -365.007693
Free energy at 298.15 K (Hartree): -365.048713
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1747.516556123
Atomization energy at 298.15 K (kcal/mol): -1759.2039112481
Atomization enthalpy at 298.15 K (kcal/mol): -1769.873446775
Atomization free energy at 298.15 K (kcal/mol): -1620.344327165