Molecule SMILES: CC(C)N1CC1(C)CO
Rotational constants A, B, C (GHz): 3.05132, 0.92476, 0.86203
Dipole moment mu (Debye): 1.6903
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1503.7422
Zero-point vibrational energy (Hartree): 0.214505
Internal energy at 0 K (Hartree): -405.525712
Internal energy at 298.15 K (Hartree): -405.514693
Enthalpy at 298.15 K (Hartree): -405.513749
Free energy at 298.15 K (Hartree): -405.561386
Heat capacity at 298.15 K (cal/mol K): 41.018
Atomization energy at 0 K (kcal/mol): -2162.253569457
Atomization energy at 298.15 K (kcal/mol): -2176.6687062051
Atomization enthalpy at 298.15 K (kcal/mol): -2190.302594248
Atomization free energy at 298.15 K (kcal/mol): -2001.6489159971