Molecule SMILES: C1C2OC3CCCN1C23
Rotational constants A, B, C (GHz): 2.70316, 2.00361, 1.41454
Dipole moment mu (Debye): 1.0713
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 962.4563
Zero-point vibrational energy (Hartree): 0.174515
Internal energy at 0 K (Hartree): -403.1097
Internal energy at 298.15 K (Hartree): -403.102799
Enthalpy at 298.15 K (Hartree): -403.101855
Free energy at 298.15 K (Hartree): -403.141144
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1901.887535177
Atomization energy at 298.15 K (kcal/mol): -1915.332543011
Atomization enthalpy at 298.15 K (kcal/mol): -1926.594447034
Atomization free energy at 298.15 K (kcal/mol): -1765.370442191