Molecule SMILES: CC(=NO)C1OCC=C1
Rotational constants A, B, C (GHz): 4.10279, 0.95582, 0.93782
Dipole moment mu (Debye): 1.7044
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1308.873
Zero-point vibrational energy (Hartree): 0.146089
Internal energy at 0 K (Hartree): -439.046903
Internal energy at 298.15 K (Hartree): -439.037794
Enthalpy at 298.15 K (Hartree): -439.03685
Free energy at 298.15 K (Hartree): -439.081639
Heat capacity at 298.15 K (cal/mol K): 32.834
Atomization energy at 0 K (kcal/mol): -1726.148619655
Atomization energy at 298.15 K (kcal/mol): -1736.43035462
Atomization enthalpy at 298.15 K (kcal/mol): -1746.506266633
Atomization free energy at 298.15 K (kcal/mol): -1604.812224397