Molecule SMILES: CN(C=O)C1=CCOC1
Rotational constants A, B, C (GHz): 3.88367, 1.02353, 0.8226
Dipole moment mu (Debye): 2.4707
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1350.5414
Zero-point vibrational energy (Hartree): 0.147789
Internal energy at 0 K (Hartree): -439.109862
Internal energy at 298.15 K (Hartree): -439.101042
Enthalpy at 298.15 K (Hartree): -439.100098
Free energy at 298.15 K (Hartree): -439.14389
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1765.6559587861
Atomization energy at 298.15 K (kcal/mol): -1776.119043852
Atomization enthalpy at 298.15 K (kcal/mol): -1786.194955865
Atomization free energy at 298.15 K (kcal/mol): -1643.875287156