Molecule SMILES: O=CC1NCCOC1=O
Rotational constants A, B, C (GHz): 2.49988, 1.52669, 1.00692
Dipole moment mu (Debye): 4.0694
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1126.682
Zero-point vibrational energy (Hartree): 0.124569
Internal energy at 0 K (Hartree): -475.052284
Internal energy at 298.15 K (Hartree): -475.044254
Enthalpy at 298.15 K (Hartree): -475.04331
Free energy at 298.15 K (Hartree): -475.085434
Heat capacity at 298.15 K (cal/mol K): 29.245
Atomization energy at 0 K (kcal/mol): -1593.192012735
Atomization energy at 298.15 K (kcal/mol): -1602.373096914
Atomization enthalpy at 298.15 K (kcal/mol): -1611.263016917
Atomization free energy at 298.15 K (kcal/mol): -1483.975326303