Molecule SMILES: C1COC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.29354, 1.77854, 1.21372
Dipole moment mu (Debye): 3.3748
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1051.3433
Zero-point vibrational energy (Hartree): 0.150284
Internal energy at 0 K (Hartree): -439.121805
Internal energy at 298.15 K (Hartree): -439.113976
Enthalpy at 298.15 K (Hartree): -439.113032
Free energy at 298.15 K (Hartree): -439.154163
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1773.150298773
Atomization energy at 298.15 K (kcal/mol): -1784.235245258
Atomization enthalpy at 298.15 K (kcal/mol): -1794.311157271
Atomization free energy at 298.15 K (kcal/mol): -1650.321687113