Molecule SMILES: CCOC1CC1NC=O
Rotational constants A, B, C (GHz): 3.87124, 0.75426, 0.66875
Dipole moment mu (Debye): 4.5633
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1700.1467
Zero-point vibrational energy (Hartree): 0.169156
Internal energy at 0 K (Hartree): -440.286678
Internal energy at 298.15 K (Hartree): -440.276644
Enthalpy at 298.15 K (Hartree): -440.2757
Free energy at 298.15 K (Hartree): -440.323228
Heat capacity at 298.15 K (cal/mol K): 35.277
Atomization energy at 0 K (kcal/mol): -1876.2669702161
Atomization energy at 298.15 K (kcal/mol): -1887.7453648441
Atomization enthalpy at 298.15 K (kcal/mol): -1899.007268867
Atomization free energy at 298.15 K (kcal/mol): -1742.6979145121