Molecule SMILES: CC1=C(COC1)C(=O)N
Rotational constants A, B, C (GHz): 2.50118, 1.43209, 0.92758
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1228.606
Zero-point vibrational energy (Hartree): 0.146944
Internal energy at 0 K (Hartree): -439.13085
Internal energy at 298.15 K (Hartree): -439.121446
Enthalpy at 298.15 K (Hartree): -439.120502
Free energy at 298.15 K (Hartree): -439.165692
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1778.8261176781
Atomization energy at 298.15 K (kcal/mol): -1788.922737488
Atomization enthalpy at 298.15 K (kcal/mol): -1798.998649501
Atomization free energy at 298.15 K (kcal/mol): -1657.556238374