Molecule SMILES: CC1OC(=O)C(N)C=C1
Rotational constants A, B, C (GHz): 2.91676, 1.37611, 0.98772
Dipole moment mu (Debye): 3.4502
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1196.0195
Zero-point vibrational energy (Hartree): 0.14799
Internal energy at 0 K (Hartree): -439.123131
Internal energy at 298.15 K (Hartree): -439.114421
Enthalpy at 298.15 K (Hartree): -439.113476
Free energy at 298.15 K (Hartree): -439.157035
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1773.9823757071
Atomization energy at 298.15 K (kcal/mol): -1784.514486763
Atomization enthalpy at 298.15 K (kcal/mol): -1794.589771267
Atomization free energy at 298.15 K (kcal/mol): -1652.123892961