Molecule SMILES: C1C=C(C(=O)N1)CCO
Rotational constants A, B, C (GHz): 3.36117, 0.98648, 0.81215
Dipole moment mu (Debye): 3.7599
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1396.5236
Zero-point vibrational energy (Hartree): 0.148238
Internal energy at 0 K (Hartree): -439.132959
Internal energy at 298.15 K (Hartree): -439.123877
Enthalpy at 298.15 K (Hartree): -439.122933
Free energy at 298.15 K (Hartree): -439.167604
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1780.1495341591
Atomization energy at 298.15 K (kcal/mol): -1790.448211867
Atomization enthalpy at 298.15 K (kcal/mol): -1800.52412388
Atomization free energy at 298.15 K (kcal/mol): -1658.7560355821