Molecule SMILES: CN1CC11C2C3OC1C23
Rotational constants A, B, C (GHz): 3.51242, 1.45429, 1.37286
Dipole moment mu (Debye): 2.6419
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1007.1273
Zero-point vibrational energy (Hartree): 0.147402
Internal energy at 0 K (Hartree): -401.835454
Internal energy at 298.15 K (Hartree): -401.828103
Enthalpy at 298.15 K (Hartree): -401.827159
Free energy at 298.15 K (Hartree): -401.867067
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1730.1383218771
Atomization energy at 298.15 K (kcal/mol): -1741.5238451731
Atomization enthalpy at 298.15 K (kcal/mol): -1751.599757186
Atomization free energy at 298.15 K (kcal/mol): -1607.0982396841