Molecule SMILES: CCN1C2C3COC2C13
Rotational constants A, B, C (GHz): 4.81955, 1.09542, 1.05256
Dipole moment mu (Debye): 0.4238
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1221.9857
Zero-point vibrational energy (Hartree): 0.171959
Internal energy at 0 K (Hartree): -403.074024
Internal energy at 298.15 K (Hartree): -403.066363
Enthalpy at 298.15 K (Hartree): -403.065418
Free energy at 298.15 K (Hartree): -403.106302
Heat capacity at 298.15 K (cal/mol K): 30.406
Atomization energy at 0 K (kcal/mol): -1879.500524093
Atomization energy at 298.15 K (kcal/mol): -1892.4686250871
Atomization enthalpy at 298.15 K (kcal/mol): -1903.729901601
Atomization free energy at 298.15 K (kcal/mol): -1743.5067736131