Molecule SMILES: CCC1NCCOC1=O
Rotational constants A, B, C (GHz): 2.46766, 1.37868, 0.93653
Dipole moment mu (Debye): 4.3641
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1275.5829
Zero-point vibrational energy (Hartree): 0.172207
Internal energy at 0 K (Hartree): -440.319414
Internal energy at 298.15 K (Hartree): -440.310546
Enthalpy at 298.15 K (Hartree): -440.309602
Free energy at 298.15 K (Hartree): -440.353508
Heat capacity at 298.15 K (cal/mol K): 32.95
Atomization energy at 0 K (kcal/mol): -1896.80910484
Atomization energy at 298.15 K (kcal/mol): -1909.019174962
Atomization enthalpy at 298.15 K (kcal/mol): -1920.281078985
Atomization free energy at 298.15 K (kcal/mol): -1761.698887032