Molecule SMILES: CN1CC1(C)CCO
Rotational constants A, B, C (GHz): 3.47941, 1.12035, 1.08253
Dipole moment mu (Debye): 1.7685
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1226.8565
Zero-point vibrational energy (Hartree): 0.186812
Internal energy at 0 K (Hartree): -366.229174
Internal energy at 298.15 K (Hartree): -366.219461
Enthalpy at 298.15 K (Hartree): -366.218517
Free energy at 298.15 K (Hartree): -366.263543
Heat capacity at 298.15 K (cal/mol K): 35.364
Atomization energy at 0 K (kcal/mol): -1880.363976477
Atomization energy at 298.15 K (kcal/mol): -1892.9323542381
Atomization enthalpy at 298.15 K (kcal/mol): -1904.787881775
Atomization free energy at 298.15 K (kcal/mol): -1741.438503949