Molecule SMILES: CCC1COC(=O)CN1
Rotational constants A, B, C (GHz): 4.05179, 0.96138, 0.81766
Dipole moment mu (Debye): 4.1456
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1416.6074
Zero-point vibrational energy (Hartree): 0.171953
Internal energy at 0 K (Hartree): -440.319635
Internal energy at 298.15 K (Hartree): -440.310609
Enthalpy at 298.15 K (Hartree): -440.309665
Free energy at 298.15 K (Hartree): -440.353826
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1896.9477843291
Atomization energy at 298.15 K (kcal/mol): -1909.058708029
Atomization enthalpy at 298.15 K (kcal/mol): -1920.3206120521
Atomization free energy at 298.15 K (kcal/mol): -1761.8984348941