Molecule SMILES: CN1CC1(C)C(O)CO
Rotational constants A, B, C (GHz): 2.63979, 1.02808, 0.92616
Dipole moment mu (Debye): 3.3546
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1394.9147
Zero-point vibrational energy (Hartree): 0.19152
Internal energy at 0 K (Hartree): -441.445101
Internal energy at 298.15 K (Hartree): -441.434428
Enthalpy at 298.15 K (Hartree): -441.433484
Free energy at 298.15 K (Hartree): -441.480803
Heat capacity at 298.15 K (cal/mol K): 39.304
Atomization energy at 0 K (kcal/mol): -1975.3362086091
Atomization energy at 298.15 K (kcal/mol): -1988.1907304741
Atomization enthalpy at 298.15 K (kcal/mol): -2000.638626507
Atomization free energy at 298.15 K (kcal/mol): -1827.864063501