Molecule SMILES: C1COCCN1C=O
Rotational constants A, B, C (GHz): 4.2313, 1.54387, 1.23728
Dipole moment mu (Debye): 2.804
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 965.5938
Zero-point vibrational energy (Hartree): 0.144612
Internal energy at 0 K (Hartree): -401.027229
Internal energy at 298.15 K (Hartree): -401.020086
Enthalpy at 298.15 K (Hartree): -401.019141
Free energy at 298.15 K (Hartree): -401.058923
Heat capacity at 298.15 K (cal/mol K): 26.736
Atomization energy at 0 K (kcal/mol): -1617.651058537
Atomization energy at 298.15 K (kcal/mol): -1628.277295943
Atomization enthalpy at 298.15 K (kcal/mol): -1637.760211951
Atomization free energy at 298.15 K (kcal/mol): -1503.532899306