Molecule SMILES: CC1CN2CC2(C)CO1
Rotational constants A, B, C (GHz): 3.27539, 1.26564, 1.09252
Dipole moment mu (Debye): 0.5004
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1219.7705
Zero-point vibrational energy (Hartree): 0.194625
Internal energy at 0 K (Hartree): -404.3334
Internal energy at 298.15 K (Hartree): -404.324556
Enthalpy at 298.15 K (Hartree): -404.323612
Free energy at 298.15 K (Hartree): -404.366414
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -2041.918678563
Atomization energy at 298.15 K (kcal/mol): -2055.921541898
Atomization enthalpy at 298.15 K (kcal/mol): -2068.369437931
Atomization free energy at 298.15 K (kcal/mol): -1893.0158129351