Molecule SMILES: CC(=NO)C1COC1=N
Rotational constants A, B, C (GHz): 2.91995, 1.14523, 0.91471
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1266.3679
Zero-point vibrational energy (Hartree): 0.134576
Internal energy at 0 K (Hartree): -455.103162
Internal energy at 298.15 K (Hartree): -455.094026
Enthalpy at 298.15 K (Hartree): -455.093082
Free energy at 298.15 K (Hartree): -455.137899
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1612.847477142
Atomization energy at 298.15 K (kcal/mol): -1622.223089111
Atomization enthalpy at 298.15 K (kcal/mol): -1631.706005119
Atomization free energy at 298.15 K (kcal/mol): -1497.88908336