Molecule SMILES: C1OC2CN3CCCC123
Rotational constants A, B, C (GHz): 3.2139, 1.60963, 1.3313
Dipole moment mu (Debye): 2.4932
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1015.8753
Zero-point vibrational energy (Hartree): 0.173522
Internal energy at 0 K (Hartree): -403.110262
Internal energy at 298.15 K (Hartree): -403.103082
Enthalpy at 298.15 K (Hartree): -403.102138
Free energy at 298.15 K (Hartree): -403.141687
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1902.240195235
Atomization energy at 298.15 K (kcal/mol): -1915.510128058
Atomization enthalpy at 298.15 K (kcal/mol): -1926.772032081
Atomization free energy at 298.15 K (kcal/mol): -1765.711179578