Molecule SMILES: CC1=NCC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.68685, 1.20892, 1.0657
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1206.7059
Zero-point vibrational energy (Hartree): 0.171915
Internal energy at 0 K (Hartree): -403.161302
Internal energy at 298.15 K (Hartree): -403.152858
Enthalpy at 298.15 K (Hartree): -403.151913
Free energy at 298.15 K (Hartree): -403.194242
Heat capacity at 298.15 K (cal/mol K): 32.478
Atomization energy at 0 K (kcal/mol): -1934.268254595
Atomization energy at 298.15 K (kcal/mol): -1946.745016042
Atomization enthalpy at 298.15 K (kcal/mol): -1958.006292556
Atomization free energy at 298.15 K (kcal/mol): -1798.689915073