Molecule SMILES: CC1NC1(C)CCO
Rotational constants A, B, C (GHz): 3.69351, 1.26575, 1.11414
Dipole moment mu (Debye): 2.0071
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1167.7861
Zero-point vibrational energy (Hartree): 0.187301
Internal energy at 0 K (Hartree): -366.241547
Internal energy at 298.15 K (Hartree): -366.231842
Enthalpy at 298.15 K (Hartree): -366.230898
Free energy at 298.15 K (Hartree): -366.275808
Heat capacity at 298.15 K (cal/mol K): 35.435
Atomization energy at 0 K (kcal/mol): -1888.1281453341
Atomization energy at 298.15 K (kcal/mol): -1900.701543167
Atomization enthalpy at 298.15 K (kcal/mol): -1912.557070704
Atomization free energy at 298.15 K (kcal/mol): -1749.134901834