Molecule SMILES: C1OC1C1C2CCCN12
Rotational constants A, B, C (GHz): 3.22188, 1.17594, 1.14729
Dipole moment mu (Debye): 2.7393
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1181.3196
Zero-point vibrational energy (Hartree): 0.172727
Internal energy at 0 K (Hartree): -403.101138
Internal energy at 298.15 K (Hartree): -403.093125
Enthalpy at 298.15 K (Hartree): -403.092181
Free energy at 298.15 K (Hartree): -403.134618
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1896.5148031191
Atomization energy at 298.15 K (kcal/mol): -1909.2620209451
Atomization enthalpy at 298.15 K (kcal/mol): -1920.523924968
Atomization free energy at 298.15 K (kcal/mol): -1761.275318457