Molecule SMILES: OCC1CCC(=O)NC1
Rotational constants A, B, C (GHz): 3.93821, 0.93921, 0.79395
Dipole moment mu (Debye): 4.8387
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1420.1268
Zero-point vibrational energy (Hartree): 0.172839
Internal energy at 0 K (Hartree): -440.331394
Internal energy at 298.15 K (Hartree): -440.322405
Enthalpy at 298.15 K (Hartree): -440.321461
Free energy at 298.15 K (Hartree): -440.365384
Heat capacity at 298.15 K (cal/mol K): 33.502
Atomization energy at 0 K (kcal/mol): -1904.3266626601
Atomization energy at 298.15 K (kcal/mol): -1916.460804193
Atomization enthalpy at 298.15 K (kcal/mol): -1927.722708216
Atomization free energy at 298.15 K (kcal/mol): -1769.151183916