Molecule SMILES: C1CC11CN2CC2CO1
Rotational constants A, B, C (GHz): 3.05461, 1.52877, 1.31464
Dipole moment mu (Debye): 1.3706
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1043.6206
Zero-point vibrational energy (Hartree): 0.172734
Internal energy at 0 K (Hartree): -403.100065
Internal energy at 298.15 K (Hartree): -403.092461
Enthalpy at 298.15 K (Hartree): -403.091517
Free energy at 298.15 K (Hartree): -403.131877
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1895.841485962
Atomization energy at 298.15 K (kcal/mol): -1908.8453549691
Atomization enthalpy at 298.15 K (kcal/mol): -1920.107258992
Atomization free energy at 298.15 K (kcal/mol): -1759.555316288